For BMRB entry 25918: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.434 -0.062 RESID 139 (A): C 177.850 177.850 178.232 -0.382 RESID 139 (A): CA 52.408 52.408 53.766 -1.358 RESID 139 (A): CB 19.579 19.579 19.158 0.421 RESID 140 (M): N 120.049 120.049 118.170 1.879 RESID 140 (M): HA 4.421 4.421 4.514 -0.093 RESID 140 (M): C 176.756 176.756 175.733 1.023 RESID 140 (M): CA 56.070 56.070 54.180 1.890 RESID 140 (M): CB 32.650 32.650 32.955 -0.304 RESID 140 (M): H 8.572 8.572 8.021 0.551 RESID 141 (G): N 111.347 111.347 106.742 4.605 RESID 141 (G): C 173.854 173.854 173.286 0.568 RESID 141 (G): CA 45.331 45.331 44.349 0.982 RESID 141 (G): H 8.515 8.515 7.612 0.903 RESID 142 (S): N 116.088 116.088 115.573 0.515 RESID 142 (S): HA 4.741 4.741 4.448 0.293 RESID 142 (S): C 174.411 174.411 174.770 -0.359 RESID 142 (S): CA 58.188 58.188 58.111 0.077 RESID 142 (S): CB 64.751 64.751 63.373 1.378 RESID 142 (S): H 7.980 7.980 8.298 -0.318 RESID 143 (T): N 123.817 123.817 122.562 1.255 RESID 143 (T): HA 4.594 4.594 4.334 0.260 RESID 143 (T): C 171.685 171.685 174.585 -2.900 RESID 143 (T): CA 61.526 61.526 62.370 -0.844 RESID 143 (T): CB 69.918 69.918 69.410 0.507 RESID 143 (T): H 10.544 10.544 8.062 2.482 RESID 144 (N): N 121.522 121.522 125.526 -4.004 RESID 144 (N): HA 5.129 5.129 4.710 0.419 RESID 144 (N): C 174.936 174.936 173.894 1.042 RESID 144 (N): CA 51.150 51.150 52.738 -1.588 RESID 144 (N): CB 38.750 38.750 38.789 -0.040 RESID 144 (N): H 8.838 8.838 8.781 0.057 RESID 145 (V): N 124.198 124.198 120.277 3.921 RESID 145 (V): HA 4.600 4.600 4.859 -0.259 RESID 145 (V): C 175.930 175.930 175.167 0.763 RESID 145 (V): CA 62.186 62.186 60.706 1.480 RESID 145 (V): CB 34.662 34.662 35.264 -0.602 RESID 145 (V): H 9.008 9.008 8.580 0.428 RESID 146 (L): N 131.305 131.305 129.501 1.804 RESID 146 (L): HA 4.951 4.951 4.986 -0.035 RESID 146 (L): C 173.573 173.573 174.759 -1.186 RESID 146 (L): CA 53.505 53.505 53.666 -0.161 RESID 146 (L): CB 44.500 44.500 43.643 0.857 RESID 146 (L): H 8.785 8.785 8.779 0.006 RESID 147 (I): N 127.623 127.623 128.395 -0.772 RESID 147 (I): HA 4.497 4.497 4.442 0.055 RESID 147 (I): C 174.228 174.228 174.819 -0.591 RESID 147 (I): CA 61.109 61.109 60.839 0.270 RESID 147 (I): CB 40.243 40.243 38.529 1.714 RESID 147 (I): H 8.198 8.198 8.788 -0.590 RESID 148 (I): N 128.919 128.919 129.443 -0.524 RESID 148 (I): HA 4.957 4.957 4.965 -0.008 RESID 148 (I): C 174.672 174.672 174.603 0.069 RESID 148 (I): CA 59.822 59.822 60.372 -0.550 RESID 148 (I): CB 38.309 38.309 37.972 0.337 RESID 148 (I): H 9.375 9.375 9.082 0.293 RESID 149 (E): N 126.260 126.260 127.207 -0.947 RESID 149 (E): HA 4.196 4.196 4.652 -0.456 RESID 149 (E): C 173.474 173.474 174.604 -1.130 RESID 149 (E): CA 57.720 57.720 55.693 2.027 RESID 149 (E): CB 30.857 30.857 32.907 -2.050 RESID 149 (E): H 8.396 8.396 8.338 0.058 RESID 150 (D): N 124.627 124.627 127.248 -2.621 RESID 150 (D): HA 4.698 4.698 4.548 0.150 RESID 150 (D): C 175.705 175.705 177.088 -1.383 RESID 150 (D): CA 54.449 54.449 55.814 -1.365 RESID 150 (D): CB 42.112 42.112 41.575 0.537 RESID 150 (D): H 8.983 8.983 8.915 0.068 RESID 151 (E): N 127.248 127.248 120.444 6.804 RESID 151 (E): HA 4.805 4.805 4.502 0.303 RESID 151 (E): CA 54.820 54.820 54.731 0.089 RESID 151 (E): CB 29.553 29.553 29.774 -0.221 RESID 151 (E): H 10.377 10.377 8.028 2.349 RESID 152 (P): HA 4.438 4.438 4.221 0.217 RESID 152 (P): C 178.672 178.672 178.265 0.407 RESID 152 (P): CA 65.091 65.091 65.703 -0.612 RESID 152 (P): CB 32.596 32.596 31.826 0.770 RESID 153 (L): N 116.564 116.564 115.743 0.821 RESID 153 (L): HA 4.163 4.163 4.125 0.038 RESID 153 (L): C 180.216 180.216 179.188 1.028 RESID 153 (L): CA 58.354 58.354 57.476 0.878 RESID 153 (L): CB 41.717 41.717 41.670 0.047 RESID 153 (L): H 8.896 8.896 8.292 0.604 RESID 154 (I): N 117.753 117.753 118.955 -1.202 RESID 154 (I): HA 4.078 4.078 3.859 0.219 RESID 154 (I): C 177.900 177.900 177.858 0.042 RESID 154 (I): CA 62.874 62.874 64.550 -1.676 RESID 154 (I): CB 36.800 36.800 37.866 -1.066 RESID 154 (I): H 7.110 7.110 7.453 -0.343 RESID 155 (S): N 115.948 115.948 117.352 -1.404 RESID 155 (S): HA 3.817 3.817 4.137 -0.320 RESID 155 (S): C 176.890 176.890 177.011 -0.121 RESID 155 (S): CA 62.662 62.662 62.330 0.332 RESID 155 (S): CB 62.218 62.218 63.167 -0.949 RESID 155 (S): H 8.648 8.648 8.496 0.152 RESID 156 (M): N 118.403 118.403 119.730 -1.327 RESID 156 (M): HA 4.218 4.218 4.339 -0.121 RESID 156 (M): C 177.999 177.999 178.102 -0.103 RESID 156 (M): CA 59.139 59.139 58.963 0.176 RESID 156 (M): CB 33.131 33.131 32.323 0.808 RESID 156 (M): H 8.511 8.511 8.568 -0.057 RESID 157 (Q): N 120.125 120.125 120.760 -0.635 RESID 157 (Q): HA 4.214 4.214 4.172 0.042 RESID 157 (Q): C 179.832 179.832 178.279 1.553 RESID 157 (Q): CA 59.096 59.096 58.766 0.330 RESID 157 (Q): CB 28.500 28.500 28.050 0.450 RESID 157 (Q): H 7.428 7.428 7.654 -0.226 RESID 158 (L): N 119.948 119.948 120.117 -0.169 RESID 158 (L): HA 4.010 4.010 3.858 0.152 RESID 158 (L): C 178.184 178.184 179.068 -0.884 RESID 158 (L): CA 57.949 57.949 57.971 -0.022 RESID 158 (L): CB 42.155 42.155 41.526 0.629 RESID 158 (L): H 8.605 8.605 8.523 0.082 RESID 159 (E): N 121.338 121.338 119.686 1.652 RESID 159 (E): HA 3.649 3.649 3.897 -0.248 RESID 159 (E): C 178.262 178.262 179.070 -0.808 RESID 159 (E): CA 60.368 60.368 59.882 0.486 RESID 159 (E): CB 29.903 29.903 29.307 0.596 RESID 159 (E): H 8.958 8.958 8.561 0.397 RESID 160 (D): N 118.294 118.294 120.186 -1.892 RESID 160 (D): HA 4.345 4.345 4.386 -0.041 RESID 160 (D): C 179.444 179.444 178.610 0.834 RESID 160 (D): CA 57.459 57.459 57.399 0.060 RESID 160 (D): CB 40.550 40.550 40.862 -0.312 RESID 160 (D): H 8.141 8.141 8.089 0.052 RESID 161 (L): N 122.359 122.359 121.616 0.743 RESID 161 (L): HA 4.121 4.121 3.980 0.141 RESID 161 (L): C 180.241 180.241 178.886 1.355 RESID 161 (L): CA 58.595 58.595 57.874 0.721 RESID 161 (L): CB 42.630 42.630 42.195 0.435 RESID 161 (L): H 8.103 8.103 8.340 -0.237 RESID 162 (V): N 120.495 120.495 117.964 2.531 RESID 162 (V): HA 3.450 3.450 3.731 -0.281 RESID 162 (V): C 178.671 178.671 177.681 0.990 RESID 162 (V): CA 67.731 67.731 65.103 2.628 RESID 162 (V): CB 31.807 31.807 31.410 0.397 RESID 162 (V): H 8.832 8.832 8.338 0.494 RESID 163 (R): N 119.183 119.183 120.742 -1.559 RESID 163 (R): HA 4.525 4.525 4.425 0.101 RESID 163 (R): C 166.849 166.849 179.270 -12.421 RESID 163 (R): CA 59.766 59.766 59.491 0.275 RESID 163 (R): CB 30.068 30.068 29.906 0.162 RESID 163 (R): H 8.540 8.540 8.262 0.278 RESID 164 (S): N 118.241 118.241 116.754 1.487 RESID 164 (S): HA 4.327 4.327 4.303 0.024 RESID 164 (S): C 175.629 175.629 176.013 -0.384 RESID 164 (S): CA 61.533 61.533 61.569 -0.036 RESID 164 (S): CB 62.569 62.569 63.097 -0.528 RESID 164 (S): H 8.370 8.370 8.189 0.181 RESID 165 (L): N 121.488 121.488 118.693 2.795 RESID 165 (L): HA 4.292 4.292 4.340 -0.048 RESID 165 (L): C 176.511 176.511 176.929 -0.418 RESID 165 (L): CA 54.762 54.762 55.181 -0.419 RESID 165 (L): CB 43.578 43.578 41.983 1.595 RESID 165 (L): H 7.284 7.284 7.359 -0.075 RESID 166 (G): N 106.004 106.004 105.215 0.789 RESID 166 (G): C 173.663 173.663 174.036 -0.373 RESID 166 (G): CA 44.759 44.759 45.305 -0.546 RESID 166 (G): H 7.894 7.894 7.875 0.019 RESID 167 (H): N 119.094 119.094 118.079 1.015 RESID 167 (H): HA 5.035 5.035 5.181 -0.146 RESID 167 (H): C 174.072 174.072 174.050 0.022 RESID 167 (H): CA 55.259 55.259 55.554 -0.296 RESID 167 (H): CB 32.622 32.622 32.316 0.306 RESID 167 (H): H 7.023 7.023 8.051 -1.028 RESID 168 (D): N 118.751 118.751 119.054 -0.303 RESID 168 (D): HA 5.031 5.031 5.014 0.017 RESID 168 (D): C 175.156 175.156 174.902 0.254 RESID 168 (D): CA 52.554 52.554 52.096 0.458 RESID 168 (D): CB 44.032 44.032 44.371 -0.339 RESID 168 (D): H 8.507 8.507 8.326 0.181 RESID 169 (I): N 120.694 120.694 119.840 0.854 RESID 169 (I): HA 4.634 4.634 4.659 -0.025 RESID 169 (I): C 176.435 176.435 175.860 0.575 RESID 169 (I): CA 58.223 58.223 59.312 -1.089 RESID 169 (I): CB 37.254 37.254 37.496 -0.242 RESID 169 (I): H 8.907 8.907 8.446 0.461 RESID 170 (A): N 131.903 131.903 128.609 3.294 RESID 170 (A): HA 4.232 4.232 4.780 -0.548 RESID 170 (A): C 177.231 177.231 177.044 0.187 RESID 170 (A): CA 52.666 52.666 52.356 0.310 RESID 170 (A): CB 19.713 19.713 20.661 -0.948 RESID 170 (A): H 9.123 9.123 8.828 0.295 RESID 171 (G): N 102.879 102.879 103.386 -0.507 RESID 171 (G): C 170.564 170.564 171.547 -0.983 RESID 171 (G): CA 44.739 44.739 45.016 -0.277 RESID 171 (G): H 7.147 7.147 7.339 -0.192 RESID 172 (T): N 112.386 112.386 112.728 -0.342 RESID 172 (T): HA 5.365 5.365 5.343 0.021 RESID 172 (T): C 173.404 173.404 173.491 -0.087 RESID 172 (T): CA 59.777 59.777 59.939 -0.162 RESID 172 (T): CB 70.548 70.548 70.889 -0.341 RESID 172 (T): H 8.192 8.192 8.258 -0.066 RESID 173 (A): N 124.898 124.898 127.134 -2.236 RESID 173 (A): HA 4.742 4.742 4.902 -0.160 RESID 173 (A): C 174.821 174.821 175.511 -0.690 RESID 173 (A): CA 50.742 50.742 50.809 -0.067 RESID 173 (A): CB 22.414 22.414 21.776 0.638 RESID 173 (A): H 8.978 8.978 8.917 0.061 RESID 174 (A): N 120.742 120.742 125.272 -4.530 RESID 174 (A): HA 4.311 4.311 4.518 -0.207 RESID 174 (A): C 175.031 175.031 176.334 -1.303 RESID 174 (A): CA 51.389 51.389 53.017 -1.628 RESID 174 (A): CB 21.526 21.526 20.076 1.450 RESID 174 (A): H 8.696 8.696 9.789 -1.093 RESID 175 (T): N 103.075 103.075 107.996 -4.921 RESID 175 (T): HA 4.440 4.440 4.735 -0.295 RESID 175 (T): C 173.587 173.587 174.515 -0.928 RESID 175 (T): CA 59.317 59.317 59.651 -0.334 RESID 175 (T): CB 73.424 73.424 71.716 1.708 RESID 175 (T): H 7.169 7.169 7.429 -0.260 RESID 176 (R): N 124.671 124.671 121.467 3.204 RESID 176 (R): HA 3.797 3.797 4.044 -0.247 RESID 176 (R): C 177.830 177.830 177.517 0.313 RESID 176 (R): CA 59.852 59.852 60.432 -0.580 RESID 176 (R): CB 31.614 31.614 30.348 1.266 RESID 176 (R): H 8.790 8.790 8.228 0.562 RESID 177 (T): N 116.553 116.553 116.203 0.350 RESID 177 (T): HA 3.931 3.931 3.944 -0.013 RESID 177 (T): C 176.711 176.711 176.936 -0.225 RESID 177 (T): CA 66.718 66.718 67.089 -0.371 RESID 177 (T): CB 68.840 68.840 68.088 0.752 RESID 177 (T): H 8.855 8.855 8.255 0.600 RESID 178 (Q): N 119.534 119.534 120.944 -1.410 RESID 178 (Q): HA 4.184 4.184 4.183 0.001 RESID 178 (Q): C 179.349 179.349 178.345 1.004 RESID 178 (Q): CA 58.844 58.844 58.916 -0.072 RESID 178 (Q): CB 28.925 28.925 28.592 0.333 RESID 178 (Q): H 7.977 7.977 8.043 -0.066 RESID 179 (A): N 124.380 124.380 122.452 1.928 RESID 179 (A): HA 3.844 3.844 4.000 -0.156 RESID 179 (A): C 177.875 177.875 179.790 -1.915 RESID 179 (A): CA 55.636 55.636 55.232 0.404 RESID 179 (A): CB 17.738 17.738 18.024 -0.286 RESID 179 (A): H 8.059 8.059 7.666 0.393 RESID 180 (Q): N 117.680 117.680 117.734 -0.054 RESID 180 (Q): HA 3.967 3.967 3.951 0.016 RESID 180 (Q): C 179.868 179.868 178.865 1.003 RESID 180 (Q): CA 58.799 58.799 59.077 -0.278 RESID 180 (Q): CB 27.969 27.969 28.718 -0.749 RESID 180 (Q): H 7.906 7.906 7.945 -0.039 RESID 181 (E): N 119.073 119.073 120.698 -1.625 RESID 181 (E): HA 4.017 4.017 4.026 -0.009 RESID 181 (E): C 179.128 179.128 178.883 0.245 RESID 181 (E): CA 58.951 58.951 59.108 -0.158 RESID 181 (E): CB 29.706 29.706 29.444 0.262 RESID 181 (E): H 8.000 8.000 8.010 -0.010 RESID 182 (A): N 121.523 121.523 123.156 -1.633 RESID 182 (A): HA 4.178 4.178 4.008 0.170 RESID 182 (A): C 181.080 181.080 179.465 1.615 RESID 182 (A): CA 55.304 55.304 55.455 -0.151 RESID 182 (A): CB 18.519 18.519 18.398 0.121 RESID 182 (A): H 8.129 8.129 8.357 -0.228 RESID 183 (V): N 115.121 115.121 117.893 -2.772 RESID 183 (V): HA 4.338 4.338 4.226 0.112 RESID 183 (V): C 176.212 176.212 177.675 -1.463 RESID 183 (V): CA 63.837 63.837 65.483 -1.646 RESID 183 (V): CB 31.623 31.623 31.287 0.336 RESID 183 (V): H 7.878 7.878 7.936 -0.058 RESID 184 (A): N 120.894 120.894 120.200 0.694 RESID 184 (A): HA 4.192 4.192 4.093 0.099 RESID 184 (A): C 179.232 179.232 179.093 0.139 RESID 184 (A): CA 53.883 53.883 54.241 -0.358 RESID 184 (A): CB 18.519 18.519 18.885 -0.366 RESID 184 (A): H 7.390 7.390 8.002 -0.612 RESID 185 (K): N 116.551 116.551 116.797 -0.246 RESID 185 (K): HA 4.228 4.228 4.321 -0.093 RESID 185 (K): C 176.737 176.737 176.912 -0.175 RESID 185 (K): CA 57.988 57.988 57.584 0.404 RESID 185 (K): CB 33.779 33.779 33.776 0.002 RESID 185 (K): H 7.263 7.263 7.681 -0.418 RESID 186 (E): N 119.167 119.167 119.677 -0.510 RESID 186 (E): HA 4.298 4.298 4.441 -0.143 RESID 186 (E): C 173.007 173.007 174.361 -1.354 RESID 186 (E): CA 55.551 55.551 55.333 0.218 RESID 186 (E): CB 32.828 32.828 32.910 -0.082 RESID 186 (E): H 7.798 7.798 8.401 -0.603 RESID 187 (K): N 126.758 126.758 127.058 -0.300 RESID 187 (K): HA 4.107 4.107 4.455 -0.348 RESID 187 (K): CA 54.033 54.033 53.035 0.998 RESID 187 (K): CB 32.495 32.495 32.287 0.208 RESID 187 (K): H 8.374 8.374 8.558 -0.184 RESID 188 (P): HA 4.513 4.513 4.698 -0.185 RESID 188 (P): C 175.011 175.011 176.304 -1.293 RESID 188 (P): CA 62.047 62.047 62.164 -0.117 RESID 188 (P): CB 32.894 32.894 32.964 -0.070 RESID 189 (G): N 106.410 106.410 108.677 -2.267 RESID 189 (G): C 172.966 172.966 173.355 -0.389 RESID 189 (G): CA 44.584 44.584 44.848 -0.264 RESID 189 (G): H 8.805 8.805 8.862 -0.057 RESID 190 (L): N 117.555 117.555 119.435 -1.880 RESID 190 (L): HA 4.451 4.451 4.958 -0.507 RESID 190 (L): C 173.638 173.638 173.990 -0.352 RESID 190 (L): CA 54.929 54.929 54.733 0.196 RESID 190 (L): CB 44.702 44.702 45.858 -1.156 RESID 190 (L): H 7.198 7.198 7.366 -0.168 RESID 191 (V): N 126.262 126.262 123.419 2.843 RESID 191 (V): HA 4.893 4.893 4.741 0.152 RESID 191 (V): C 173.150 173.150 173.541 -0.391 RESID 191 (V): CA 60.780 60.780 61.281 -0.501 RESID 191 (V): CB 35.013 35.013 35.199 -0.186 RESID 191 (V): H 8.219 8.219 8.787 -0.568 RESID 192 (L): N 128.115 128.115 126.984 1.131 RESID 192 (L): HA 5.109 5.109 5.484 -0.375 RESID 192 (L): C 175.079 175.079 174.514 0.565 RESID 192 (L): CA 53.229 53.229 52.704 0.525 RESID 192 (L): CB 41.659 41.659 45.813 -4.154 RESID 192 (L): H 8.764 8.764 9.174 -0.410 RESID 193 (A): N 125.628 125.628 126.906 -1.278 RESID 193 (A): HA 5.128 5.128 5.229 -0.101 RESID 193 (A): C 174.921 174.921 175.153 -0.232 RESID 193 (A): CA 51.887 51.887 51.196 0.691 RESID 193 (A): CB 22.181 22.181 22.683 -0.502 RESID 193 (A): H 8.931 8.931 8.273 0.658 RESID 194 (D): N 124.084 124.084 120.035 4.049 RESID 194 (D): HA 5.387 5.387 5.368 0.019 RESID 194 (D): C 173.671 173.671 177.011 -3.340 RESID 194 (D): CA 52.041 52.041 52.241 -0.200 RESID 194 (D): CB 44.040 44.040 44.260 -0.220 RESID 194 (D): H 8.505 8.505 8.174 0.331 RESID 195 (I): N 117.147 117.147 119.969 -2.822 RESID 195 (I): HA 4.068 4.068 4.302 -0.234 RESID 195 (I): C 176.745 176.745 176.690 0.055 RESID 195 (I): CA 65.553 65.553 61.940 3.613 RESID 195 (I): CB 39.109 39.109 38.712 0.397 RESID 195 (I): H 9.353 9.353 8.027 1.326 RESID 196 (Q): N 121.376 121.376 121.521 -0.145 RESID 196 (Q): HA 4.553 4.553 4.480 0.073 RESID 196 (Q): C 174.436 174.436 174.986 -0.550 RESID 196 (Q): CA 56.069 56.069 55.725 0.344 RESID 196 (Q): CB 28.371 28.371 29.597 -1.226 RESID 196 (Q): H 8.454 8.454 7.938 0.516 RESID 197 (L): N 127.637 127.637 124.828 2.809 RESID 197 (L): HA 4.655 4.655 4.669 -0.014 RESID 197 (L): C 180.172 180.172 177.794 2.378 RESID 197 (L): CA 54.928 54.928 53.091 1.837 RESID 197 (L): CB 38.236 38.236 43.986 -5.750 RESID 197 (L): H 7.751 7.751 8.051 -0.300 RESID 198 (A): N 119.033 119.033 124.449 -5.416 RESID 198 (A): HA 4.112 4.112 4.107 0.005 RESID 198 (A): C 178.275 178.275 178.130 0.145 RESID 198 (A): CA 56.750 56.750 54.864 1.886 RESID 198 (A): CB 20.333 20.333 18.807 1.526 RESID 198 (A): H 7.753 7.753 8.899 -1.146 RESID 199 (D): N 113.794 113.794 117.141 -3.347 RESID 199 (D): HA 4.746 4.746 4.529 0.217 RESID 199 (D): C 177.074 177.074 177.335 -0.261 RESID 199 (D): CA 52.247 52.247 54.179 -1.933 RESID 199 (D): CB 40.258 40.258 41.298 -1.040 RESID 199 (D): H 8.590 8.590 8.087 0.503 RESID 200 (G): N 107.706 107.706 107.407 0.299 RESID 200 (G): C 174.375 174.375 174.252 0.123 RESID 200 (G): CA 45.253 45.253 44.974 0.279 RESID 200 (G): H 7.755 7.755 7.607 0.148 RESID 201 (S): N 115.397 115.397 114.363 1.034 RESID 201 (S): HA 4.333 4.333 4.490 -0.157 RESID 201 (S): C 172.199 172.199 174.102 -1.903 RESID 201 (S): CA 58.962 58.962 57.547 1.415 RESID 201 (S): CB 64.008 64.008 64.372 -0.364 RESID 201 (S): H 7.837 7.837 7.813 0.024 RESID 202 (S): N 111.618 111.618 117.167 -5.549 RESID 202 (S): HA 5.530 5.530 5.177 0.353 RESID 202 (S): C 177.991 177.991 176.467 1.524 RESID 202 (S): CA 54.380 54.380 58.066 -3.686 RESID 202 (S): CB 64.986 64.986 64.799 0.187 RESID 202 (S): H 8.845 8.845 8.495 0.350 RESID 203 (G): N 118.568 118.568 113.941 4.627 RESID 203 (G): C 176.129 176.129 175.572 0.557 RESID 203 (G): CA 46.211 46.211 46.995 -0.784 RESID 203 (G): H 11.030 11.030 9.114 1.916 RESID 204 (I): N 119.896 119.896 121.515 -1.619 RESID 204 (I): HA 3.749 3.749 3.946 -0.197 RESID 204 (I): C 177.985 177.985 177.345 0.640 RESID 204 (I): CA 66.116 66.116 65.286 0.830 RESID 204 (I): CB 38.216 38.216 37.658 0.558 RESID 204 (I): H 8.056 8.056 7.980 0.076 RESID 205 (D): N 119.187 119.187 120.498 -1.311 RESID 205 (D): HA 4.386 4.386 4.512 -0.126 RESID 205 (D): C 177.677 177.677 178.546 -0.869 RESID 205 (D): CA 57.136 57.136 57.810 -0.674 RESID 205 (D): CB 39.672 39.672 40.471 -0.799 RESID 205 (D): H 6.743 6.743 7.676 -0.933 RESID 206 (A): N 119.203 119.203 123.425 -4.222 RESID 206 (A): HA 4.390 4.390 4.037 0.353 RESID 206 (A): C 179.159 179.159 179.379 -0.220 RESID 206 (A): CA 54.400 54.400 55.237 -0.837 RESID 206 (A): CB 18.530 18.530 18.489 0.041 RESID 206 (A): H 8.046 8.046 7.684 0.362 RESID 207 (V): N 117.439 117.439 119.016 -1.577 RESID 207 (V): HA 3.448 3.448 3.412 0.036 RESID 207 (V): C 177.561 177.561 178.281 -0.720 RESID 207 (V): CA 67.581 67.581 67.126 0.455 RESID 207 (V): CB 31.701 31.701 31.628 0.073 RESID 207 (V): H 8.143 8.143 8.299 -0.156 RESID 208 (E): N 121.267 121.267 118.838 2.429 RESID 208 (E): HA 3.960 3.960 3.943 0.017 RESID 208 (E): C 180.253 180.253 178.988 1.265 RESID 208 (E): CA 60.142 60.142 59.564 0.578 RESID 208 (E): CB 28.984 28.984 29.230 -0.246 RESID 208 (E): H 8.269 8.269 8.521 -0.252 RESID 209 (D): N 120.452 120.452 120.132 0.320 RESID 209 (D): HA 4.225 4.225 4.395 -0.170 RESID 209 (D): C 179.720 179.720 179.101 0.619 RESID 209 (D): CA 57.255 57.255 57.150 0.105 RESID 209 (D): CB 40.434 40.434 40.880 -0.446 RESID 209 (D): H 8.406 8.406 7.791 0.615 RESID 210 (I): N 122.144 122.144 121.622 0.522 RESID 210 (I): HA 3.484 3.484 3.508 -0.024 RESID 210 (I): C 177.600 177.600 177.585 0.015 RESID 210 (I): CA 66.071 66.071 64.850 1.221 RESID 210 (I): CB 38.759 38.759 38.042 0.717 RESID 210 (I): H 7.691 7.691 7.892 -0.201 RESID 211 (L): N 119.458 119.458 116.513 2.945 RESID 211 (L): HA 4.912 4.912 4.556 0.356 RESID 211 (L): C 174.437 174.437 178.580 -4.143 RESID 211 (L): CA 56.148 56.148 56.170 -0.022 RESID 211 (L): CB 41.300 41.300 41.641 -0.341 RESID 211 (L): H 8.921 8.921 8.351 0.570 RESID 212 (G): N 104.269 104.269 104.607 -0.338 RESID 212 (G): C 174.184 174.184 174.567 -0.383 RESID 212 (G): CA 45.883 45.883 45.631 0.252 RESID 212 (G): H 7.728 7.728 7.662 0.066 RESID 213 (Q): N 118.283 118.283 118.679 -0.396 RESID 213 (Q): HA 4.262 4.262 4.315 -0.053 RESID 213 (Q): C 175.443 175.443 175.502 -0.059 RESID 213 (Q): CA 56.735 56.735 56.501 0.234 RESID 213 (Q): CB 31.736 31.736 30.491 1.245 RESID 213 (Q): H 7.829 7.829 7.726 0.103 RESID 214 (F): N 117.348 117.348 117.522 -0.174 RESID 214 (F): HA 4.784 4.784 4.761 0.023 RESID 214 (F): C 172.379 172.379 174.726 -2.347 RESID 214 (F): CA 55.637 55.637 55.940 -0.303 RESID 214 (F): CB 41.110 41.110 41.189 -0.079 RESID 214 (F): H 8.333 8.333 8.113 0.220 RESID 215 (D): N 118.416 118.416 121.326 -2.910 RESID 215 (D): HA 4.744 4.744 4.873 -0.129 RESID 215 (D): C 175.595 175.595 174.641 0.954 RESID 215 (D): CA 54.144 54.144 53.046 1.098 RESID 215 (D): CB 41.347 41.347 40.818 0.529 RESID 215 (D): H 8.277 8.277 8.701 -0.424 RESID 216 (V): N 121.240 121.240 122.129 -0.889 RESID 216 (V): HA 4.724 4.724 4.435 0.289 RESID 216 (V): CA 57.710 57.710 58.370 -0.660 RESID 216 (V): CB 34.908 34.908 35.132 -0.224 RESID 216 (V): H 6.952 6.952 7.895 -0.943 RESID 217 (P): HA 4.573 4.573 4.609 -0.036 RESID 217 (P): C 175.090 175.090 175.550 -0.460 RESID 217 (P): CA 62.826 62.826 62.903 -0.077 RESID 217 (P): CB 31.918 31.918 32.250 -0.332 RESID 218 (V): N 120.582 120.582 122.089 -1.507 RESID 218 (V): HA 4.817 4.817 4.822 -0.005 RESID 218 (V): C 174.878 174.878 175.030 -0.152 RESID 218 (V): CA 59.860 59.860 60.859 -1.000 RESID 218 (V): CB 35.950 35.950 34.867 1.083 RESID 218 (V): H 8.107 8.107 8.141 -0.034 RESID 219 (I): N 125.822 125.822 124.198 1.624 RESID 219 (I): HA 4.440 4.440 4.647 -0.207 RESID 219 (I): C 175.690 175.690 174.650 1.040 RESID 219 (I): CA 59.507 59.507 59.991 -0.484 RESID 219 (I): CB 40.480 40.480 40.402 0.078 RESID 219 (I): H 8.845 8.845 8.900 -0.055 RESID 220 (F): N 126.126 126.126 127.076 -0.950 RESID 220 (F): HA 5.320 5.320 5.085 0.235 RESID 220 (F): C 175.260 175.260 175.183 0.077 RESID 220 (F): CA 58.438 58.438 56.728 1.710 RESID 220 (F): CB 41.983 41.983 39.685 2.298 RESID 220 (F): H 8.103 8.103 9.340 -1.237 RESID 221 (I): N 124.840 124.840 126.212 -1.372 RESID 221 (I): HA 5.361 5.361 5.403 -0.042 RESID 221 (I): C 175.464 175.464 175.363 0.101 RESID 221 (I): CA 60.751 60.751 60.272 0.479 RESID 221 (I): CB 37.966 37.966 38.856 -0.890 RESID 221 (I): H 8.420 8.420 8.218 0.202 RESID 222 (T): N 115.843 115.843 119.898 -4.055 RESID 222 (T): HA 5.722 5.722 5.168 0.554 RESID 222 (T): C 172.587 172.587 173.901 -1.314 RESID 222 (T): CA 58.885 58.885 60.173 -1.288 RESID 222 (T): CB 69.908 69.908 72.012 -2.104 RESID 222 (T): H 8.005 8.005 8.685 -0.680 RESID 223 (A): N 131.836 131.836 126.039 5.797 RESID 223 (A): HA 4.498 4.498 4.463 0.035 RESID 223 (A): C 176.059 176.059 176.325 -0.266 RESID 223 (A): CA 52.033 52.033 51.846 0.187 RESID 223 (A): CB 19.680 19.680 19.130 0.550 RESID 223 (A): H 9.495 9.495 8.579 0.916 RESID 224 (Y): N 119.898 119.898 118.706 1.192 RESID 224 (Y): HA 5.250 5.250 4.880 0.370 RESID 224 (Y): CA 55.300 55.300 54.527 0.773 RESID 224 (Y): CB 38.830 38.830 37.925 0.905 RESID 224 (Y): H 9.707 9.707 7.432 2.275 RESID 225 (P): HA 3.880 3.880 4.203 -0.323 RESID 225 (P): C 177.772 177.772 178.267 -0.495 RESID 225 (P): CA 65.160 65.160 65.121 0.039 RESID 225 (P): CB 32.014 32.014 31.834 0.180 RESID 226 (E): N 119.771 119.771 117.781 1.990 RESID 226 (E): HA 4.102 4.102 4.127 -0.025 RESID 226 (E): C 178.637 178.637 178.450 0.187 RESID 226 (E): CA 59.149 59.149 58.788 0.361 RESID 226 (E): CB 27.440 27.440 28.384 -0.944 RESID 226 (E): H 10.146 10.146 8.993 1.153 RESID 227 (R): N 119.678 119.678 119.500 0.178 RESID 227 (R): HA 4.096 4.096 4.158 -0.062 RESID 227 (R): C 176.804 176.804 176.906 -0.102 RESID 227 (R): CA 58.118 58.118 57.819 0.299 RESID 227 (R): CB 30.062 30.062 29.613 0.449 RESID 227 (R): H 7.952 7.952 7.588 0.364 RESID 228 (L): N 116.682 116.682 116.399 0.283 RESID 228 (L): HA 4.133 4.133 4.233 -0.100 RESID 228 (L): C 177.198 177.198 176.226 0.972 RESID 228 (L): CA 55.209 55.209 55.624 -0.415 RESID 228 (L): CB 43.142 43.142 42.253 0.889 RESID 228 (L): H 7.633 7.633 7.486 0.147 RESID 229 (L): N 120.432 120.432 116.404 4.028 RESID 229 (L): HA 4.552 4.552 4.611 -0.059 RESID 229 (L): C 176.861 176.861 176.691 0.170 RESID 229 (L): CA 54.065 54.065 53.888 0.177 RESID 229 (L): CB 41.061 41.061 41.353 -0.292 RESID 229 (L): H 7.299 7.299 7.330 -0.031 RESID 230 (T): N 111.061 111.061 112.977 -1.916 RESID 230 (T): HA 4.320 4.320 4.501 -0.181 RESID 230 (T): C 175.564 175.564 175.521 0.043 RESID 230 (T): CA 61.865 61.865 61.554 0.311 RESID 230 (T): CB 69.888 69.888 67.609 2.280 RESID 230 (T): H 7.474 7.474 8.851 -1.377 RESID 231 (G): N 110.256 110.256 111.198 -0.942 RESID 231 (G): C 174.123 174.123 174.793 -0.670 RESID 231 (G): CA 45.731 45.731 45.921 -0.190 RESID 231 (G): H 8.595 8.595 7.861 0.734 RESID 232 (D): N 118.907 118.907 119.216 -0.309 RESID 232 (D): HA 4.557 4.557 4.496 0.061 RESID 232 (D): C 175.125 175.125 177.004 -1.879 RESID 232 (D): CA 54.330 54.330 55.283 -0.953 RESID 232 (D): CB 40.764 40.764 40.957 -0.193 RESID 232 (D): H 8.237 8.237 8.370 -0.133 RESID 233 (R): N 118.957 118.957 117.127 1.830 RESID 233 (R): HA 4.665 4.665 4.126 0.539 RESID 233 (R): CA 53.839 53.839 58.090 -4.252 RESID 233 (R): CB 30.931 30.931 27.040 3.892 RESID 233 (R): H 7.531 7.531 8.274 -0.743 RESID 234 (P): HA 4.390 4.390 4.446 -0.056 RESID 234 (P): C 176.481 176.481 175.686 0.795 RESID 234 (P): CA 62.730 62.730 63.465 -0.736 RESID 234 (P): CB 32.092 32.092 32.157 -0.065 RESID 235 (E): N 123.188 123.188 121.425 1.763 RESID 235 (E): HA 4.220 4.220 4.418 -0.198 RESID 235 (E): CA 55.405 55.405 53.559 1.846 RESID 235 (E): CB 28.910 28.910 30.372 -1.462 RESID 235 (E): H 8.640 8.640 8.300 0.340 RESID 236 (P): HA 4.573 4.573 4.300 0.273 RESID 236 (P): C 176.313 176.313 176.183 0.130 RESID 236 (P): CA 62.515 62.515 63.013 -0.498 RESID 236 (P): CB 31.870 31.870 32.100 -0.230 RESID 237 (T): N 118.410 118.410 116.048 2.362 RESID 237 (T): HA 3.808 3.808 3.839 -0.031 RESID 237 (T): C 174.155 174.155 174.231 -0.076 RESID 237 (T): CA 65.241 65.241 64.400 0.841 RESID 237 (T): CB 69.379 69.379 69.005 0.374 RESID 237 (T): H 8.094 8.094 8.307 -0.213 RESID 238 (Y): N 118.020 118.020 118.902 -0.882 RESID 238 (Y): HA 4.978 4.978 4.723 0.255 RESID 238 (Y): C 173.745 173.745 173.682 0.063 RESID 238 (Y): CA 56.602 56.602 57.424 -0.822 RESID 238 (Y): CB 41.128 41.128 40.736 0.392 RESID 238 (Y): H 8.397 8.397 8.146 0.251 RESID 239 (L): N 127.038 127.038 125.438 1.600 RESID 239 (L): HA 5.220 5.220 5.582 -0.362 RESID 239 (L): C 174.452 174.452 175.268 -0.816 RESID 239 (L): CA 54.395 54.395 53.724 0.671 RESID 239 (L): CB 45.258 45.258 44.987 0.271 RESID 239 (L): H 8.665 8.665 8.532 0.133 RESID 240 (V): N 129.938 129.938 127.199 2.739 RESID 240 (V): HA 4.335 4.335 4.558 -0.223 RESID 240 (V): C 174.425 174.425 174.523 -0.098 RESID 240 (V): CA 61.176 61.176 60.655 0.521 RESID 240 (V): CB 34.295 34.295 35.962 -1.667 RESID 240 (V): H 9.692 9.692 9.240 0.452 RESID 241 (T): N 116.880 116.880 116.597 0.283 RESID 241 (T): HA 5.040 5.040 5.235 -0.195 RESID 241 (T): C 175.085 175.085 174.288 0.797 RESID 241 (T): CA 60.680 60.680 59.650 1.030 RESID 241 (T): CB 69.481 69.481 70.559 -1.078 RESID 241 (T): H 8.116 8.116 8.226 -0.110 RESID 242 (K): N 120.868 120.868 123.803 -2.935 RESID 242 (K): HA 4.419 4.419 4.721 -0.302 RESID 242 (K): CA 53.910 53.910 53.859 0.051 RESID 242 (K): CB 34.800 34.800 32.913 1.887 RESID 242 (K): H 7.388 7.388 8.304 -0.916 RESID 243 (P): HA 4.435 4.435 4.357 0.078 RESID 243 (P): C 175.886 175.886 175.950 -0.064 RESID 243 (P): CA 62.162 62.162 62.001 0.161 RESID 243 (P): CB 34.322 34.322 32.044 2.278 RESID 244 (F): N 118.983 118.983 119.835 -0.852 RESID 244 (F): HA 5.286 5.286 5.048 0.238 RESID 244 (F): C 175.356 175.356 175.808 -0.452 RESID 244 (F): CA 54.426 54.426 55.841 -1.415 RESID 244 (F): CB 41.931 41.931 40.170 1.761 RESID 244 (F): H 7.917 7.917 7.280 0.637 RESID 245 (Q): N 119.327 119.327 121.110 -1.783 RESID 245 (Q): HA 4.720 4.720 4.575 0.145 RESID 245 (Q): C 177.795 177.795 176.641 1.154 RESID 245 (Q): CA 53.735 53.735 54.768 -1.033 RESID 245 (Q): CB 30.130 30.130 30.202 -0.072 RESID 245 (Q): H 8.875 8.875 8.615 0.260 RESID 246 (E): N 125.553 125.553 125.275 0.278 RESID 246 (E): HA 3.825 3.825 4.005 -0.180 RESID 246 (E): C 178.576 178.576 178.429 0.147 RESID 246 (E): CA 61.236 61.236 60.078 1.158 RESID 246 (E): CB 29.500 29.500 29.428 0.072 RESID 246 (E): H 9.501 9.501 9.308 0.193 RESID 247 (S): N 113.406 113.406 114.304 -0.898 RESID 247 (S): HA 4.050 4.050 4.182 -0.132 RESID 247 (S): C 176.709 176.709 176.982 -0.273 RESID 247 (S): CA 61.710 61.710 62.403 -0.693 RESID 247 (S): CB 61.442 61.442 62.602 -1.160 RESID 247 (S): H 8.873 8.873 8.587 0.286 RESID 248 (T): N 119.319 119.319 120.147 -0.828 RESID 248 (T): HA 4.090 4.090 4.074 0.016 RESID 248 (T): C 177.370 177.370 176.929 0.441 RESID 248 (T): CA 65.590 65.590 66.276 -0.686 RESID 248 (T): CB 68.582 68.582 68.702 -0.120 RESID 248 (T): H 7.352 7.352 7.423 -0.071 RESID 249 (V): N 123.167 123.167 121.956 1.211 RESID 249 (V): HA 3.266 3.266 3.582 -0.316 RESID 249 (V): C 176.866 176.866 177.710 -0.844 RESID 249 (V): CA 67.641 67.641 66.368 1.273 RESID 249 (V): CB 31.290 31.290 30.670 0.620 RESID 249 (V): H 7.469 7.469 8.132 -0.663 RESID 250 (R): N 118.374 118.374 119.311 -0.937 RESID 250 (R): HA 3.759 3.759 3.914 -0.155 RESID 250 (R): C 178.607 178.607 179.000 -0.393 RESID 250 (R): CA 61.175 61.175 59.942 1.233 RESID 250 (R): CB 30.753 30.753 29.875 0.878 RESID 250 (R): H 8.446 8.446 8.603 -0.157 RESID 251 (T): N 114.355 114.355 115.678 -1.323 RESID 251 (T): HA 3.950 3.950 4.016 -0.066 RESID 251 (T): C 176.339 176.339 176.423 -0.084 RESID 251 (T): CA 66.234 66.234 67.052 -0.818 RESID 251 (T): CB 68.930 68.930 68.407 0.522 RESID 251 (T): H 8.340 8.340 8.084 0.256 RESID 252 (T): N 119.251 119.251 118.916 0.335 RESID 252 (T): HA 3.940 3.940 3.996 -0.056 RESID 252 (T): C 175.333 175.333 176.420 -1.087 RESID 252 (T): CA 67.744 67.744 66.864 0.880 RESID 252 (T): CB 67.891 67.891 68.500 -0.609 RESID 252 (T): H 7.935 7.935 8.008 -0.073 RESID 253 (I): N 121.428 121.428 121.513 -0.085 RESID 253 (I): HA 3.211 3.211 3.523 -0.312 RESID 253 (I): C 176.478 176.478 177.658 -1.180 RESID 253 (I): CA 66.695 66.695 65.127 1.568 RESID 253 (I): CB 37.696 37.696 37.382 0.314 RESID 253 (I): H 8.262 8.262 8.385 -0.123 RESID 254 (S): N 112.268 112.268 113.995 -1.727 RESID 254 (S): HA 4.004 4.004 4.149 -0.145 RESID 254 (S): C 176.881 176.881 176.800 0.081 RESID 254 (S): CA 62.729 62.729 61.574 1.155 RESID 254 (S): CB 62.224 62.224 62.900 -0.676 RESID 254 (S): H 7.541 7.541 7.671 -0.130 RESID 255 (Q): N 120.823 120.823 119.715 1.108 RESID 255 (Q): HA 4.032 4.032 4.332 -0.300 RESID 255 (Q): C 177.840 177.840 178.344 -0.504 RESID 255 (Q): CA 58.907 58.907 57.981 0.926 RESID 255 (Q): CB 28.839 28.839 28.724 0.115 RESID 255 (Q): H 8.006 8.006 7.530 0.476 RESID 256 (A): N 121.072 121.072 122.096 -1.024 RESID 256 (A): HA 3.977 3.977 3.857 0.120 RESID 256 (A): C 179.612 179.612 179.212 0.400 RESID 256 (A): CA 54.335 54.335 54.641 -0.306 RESID 256 (A): CB 18.375 18.375 18.082 0.292 RESID 256 (A): H 8.134 8.134 8.087 0.047 RESID 257 (L): N 113.604 113.604 114.427 -0.823 RESID 257 (L): HA 4.238 4.238 4.338 -0.100 RESID 257 (L): C 177.969 177.969 177.611 0.358 RESID 257 (L): CA 55.244 55.244 55.005 0.239 RESID 257 (L): CB 41.765 41.765 41.899 -0.134 RESID 257 (L): H 7.543 7.543 7.729 -0.186 RESID 258 (F): N 120.976 120.976 122.141 -1.165 RESID 258 (F): HA 4.353 4.353 4.218 0.135 RESID 258 (F): C 176.674 176.674 176.180 0.494 RESID 258 (F): CA 59.971 59.971 60.791 -0.820 RESID 258 (F): CB 39.406 39.406 40.480 -1.074 RESID 258 (F): H 7.811 7.811 7.580 0.231 RESID 259 (F): N 118.973 118.973 119.618 -0.645 RESID 259 (F): HA 4.447 4.447 4.567 -0.120 RESID 259 (F): C 175.922 175.922 174.975 0.947 RESID 259 (F): CA 58.741 58.741 57.809 0.932 RESID 259 (F): CB 39.051 39.051 37.240 1.810 RESID 259 (F): H 8.063 8.063 8.226 -0.163 RESID 260 (Q): N 120.280 120.280 119.542 0.738 RESID 260 (Q): HA 4.200 4.200 4.203 -0.003 RESID 260 (Q): C 175.597 175.597 176.640 -1.043 RESID 260 (Q): CA 56.408 56.408 56.236 0.172 RESID 260 (Q): CB 29.460 29.460 29.206 0.254 RESID 260 (Q): H 7.779 7.779 7.534 0.245 RESID 261 (N): N 118.743 118.743 123.611 -4.868 RESID 261 (N): HA 4.710 4.710 4.711 -0.001 RESID 261 (N): C 174.821 174.821 175.214 -0.393 RESID 261 (N): CA 53.285 53.285 54.277 -0.992 RESID 261 (N): CB 39.375 39.375 37.724 1.651 RESID 261 (N): H 8.145 8.145 8.892 -0.747 RESID 262 (S): N 117.080 117.080 119.639 -2.559 RESID 262 (S): HA 4.700 4.700 4.767 -0.067 RESID 262 (S): CA 56.504 56.504 59.197 -2.693 RESID 262 (S): CB 63.352 63.352 62.489 0.864 RESID 262 (S): H 8.115 8.115 8.305 -0.190 RESID 263 (P): HA 4.486 4.486 4.672 -0.186 RESID 263 (P): C 177.114 177.114 175.954 1.160 RESID 263 (P): CA 63.435 63.435 62.874 0.561 RESID 263 (P): CB 32.326 32.326 31.924 0.402 RESID 264 (T): N 113.992 113.992 113.187 0.805 RESID 264 (T): HA 4.308 4.308 4.459 -0.151 RESID 264 (T): C 174.137 174.137 174.709 -0.572 RESID 264 (T): CA 61.855 61.855 61.146 0.709 RESID 264 (T): CB 69.866 69.866 68.199 1.667 RESID 264 (T): H 8.133 8.133 8.121 0.012 RESID 265 (A): N 127.501 127.501 129.708 -2.207 RESID 265 (A): HA 4.411 4.411 4.476 -0.065 RESID 265 (A): C 176.579 176.579 177.517 -0.938 RESID 265 (A): CA 52.571 52.571 51.809 0.762 RESID 265 (A): CB 19.452 19.452 19.664 -0.212 RESID 265 (A): H 8.221 8.221 8.516 -0.295 N HA C CA CB H RESID 140 (M): 1.879 -0.093 1.023 1.890 -0.304 0.551 RESID 141 (G): 4.605 ----- 0.568 0.982 ----- 0.903 RESID 142 (S): 0.515 0.293 -0.359 0.077 1.378 -0.318 RESID 143 (T): 1.255 0.260 -2.900 -0.844 0.507 2.482 RESID 144 (N): -4.004 0.419 1.042 -1.588 -0.040 0.057 RESID 145 (V): 3.921 -0.259 0.763 1.480 -0.602 0.428 RESID 146 (L): 1.804 -0.035 -1.186 -0.161 0.857 0.006 RESID 147 (I): -0.772 0.055 -0.591 0.270 1.714 -0.590 RESID 148 (I): -0.524 -0.008 0.069 -0.550 0.337 0.293 RESID 149 (E): -0.947 -0.456 -1.130 2.027 -2.050 0.058 RESID 150 (D): -2.621 0.150 -1.383 -1.365 0.537 0.068 RESID 151 (E): 6.804 0.303 ----- 0.089 -0.221 2.349 RESID 152 (P): ----- 0.217 0.407 -0.612 0.770 ----- RESID 153 (L): 0.821 0.038 1.028 0.878 0.047 0.604 RESID 154 (I): -1.202 0.219 0.042 -1.676 -1.066 -0.343 RESID 155 (S): -1.404 -0.320 -0.121 0.332 -0.949 0.152 RESID 156 (M): -1.327 -0.121 -0.103 0.176 0.808 -0.057 RESID 157 (Q): -0.635 0.042 1.553 0.330 0.450 -0.226 RESID 158 (L): -0.169 0.152 -0.884 -0.022 0.629 0.082 RESID 159 (E): 1.652 -0.248 -0.808 0.486 0.596 0.397 RESID 160 (D): -1.892 -0.041 0.834 0.060 -0.312 0.052 RESID 161 (L): 0.743 0.141 1.355 0.721 0.435 -0.237 RESID 162 (V): 2.531 -0.281 0.990 2.628 0.397 0.494 RESID 163 (R): -1.559 0.101 -12.421 0.275 0.162 0.278 RESID 164 (S): 1.487 0.024 -0.384 -0.036 -0.528 0.181 RESID 165 (L): 2.795 -0.048 -0.418 -0.419 1.595 -0.075 RESID 166 (G): 0.789 ----- -0.373 -0.546 ----- 0.019 RESID 167 (H): 1.015 -0.146 0.022 -0.296 0.306 -1.028 RESID 168 (D): -0.303 0.017 0.254 0.458 -0.339 0.181 RESID 169 (I): 0.854 -0.025 0.575 -1.089 -0.242 0.461 RESID 170 (A): 3.294 -0.548 0.187 0.310 -0.948 0.295 RESID 171 (G): -0.507 ----- -0.983 -0.277 ----- -0.192 RESID 172 (T): -0.342 0.021 -0.087 -0.162 -0.341 -0.066 RESID 173 (A): -2.236 -0.160 -0.690 -0.067 0.638 0.061 RESID 174 (A): -4.530 -0.207 -1.303 -1.628 1.450 -1.093 RESID 175 (T): -4.921 -0.295 -0.928 -0.334 1.708 -0.260 RESID 176 (R): 3.204 -0.247 0.313 -0.580 1.266 0.562 RESID 177 (T): 0.350 -0.013 -0.225 -0.371 0.752 0.600 RESID 178 (Q): -1.410 0.001 1.004 -0.072 0.333 -0.066 RESID 179 (A): 1.928 -0.156 -1.915 0.404 -0.286 0.393 RESID 180 (Q): -0.054 0.016 1.003 -0.278 -0.749 -0.039 RESID 181 (E): -1.625 -0.009 0.245 -0.158 0.262 -0.010 RESID 182 (A): -1.633 0.170 1.615 -0.151 0.121 -0.228 RESID 183 (V): -2.772 0.112 -1.463 -1.646 0.336 -0.058 RESID 184 (A): 0.694 0.099 0.139 -0.358 -0.366 -0.612 RESID 185 (K): -0.246 -0.093 -0.175 0.404 0.002 -0.418 RESID 186 (E): -0.510 -0.143 -1.354 0.218 -0.082 -0.603 RESID 187 (K): -0.300 -0.348 ----- 0.998 0.208 -0.184 RESID 188 (P): ----- -0.185 -1.293 -0.117 -0.070 ----- RESID 189 (G): -2.267 ----- -0.389 -0.264 ----- -0.057 RESID 190 (L): -1.880 -0.507 -0.352 0.196 -1.156 -0.168 RESID 191 (V): 2.843 0.152 -0.391 -0.501 -0.186 -0.568 RESID 192 (L): 1.131 -0.375 0.565 0.525 -4.154 -0.410 RESID 193 (A): -1.278 -0.101 -0.232 0.691 -0.502 0.658 RESID 194 (D): 4.049 0.019 -3.340 -0.200 -0.220 0.331 RESID 195 (I): -2.822 -0.234 0.055 3.613 0.397 1.326 RESID 196 (Q): -0.145 0.073 -0.550 0.344 -1.226 0.516 RESID 197 (L): 2.809 -0.014 2.378 1.837 -5.750 -0.300 RESID 198 (A): -5.416 0.005 0.145 1.886 1.526 -1.146 RESID 199 (D): -3.347 0.217 -0.261 -1.933 -1.040 0.503 RESID 200 (G): 0.299 ----- 0.123 0.279 ----- 0.148 RESID 201 (S): 1.034 -0.157 -1.903 1.415 -0.364 0.024 RESID 202 (S): -5.549 0.353 1.524 -3.686 0.187 0.350 RESID 203 (G): 4.627 ----- 0.557 -0.784 ----- 1.916 RESID 204 (I): -1.619 -0.197 0.640 0.830 0.558 0.076 RESID 205 (D): -1.311 -0.126 -0.869 -0.674 -0.799 -0.933 RESID 206 (A): -4.222 0.353 -0.220 -0.837 0.041 0.362 RESID 207 (V): -1.577 0.036 -0.720 0.455 0.073 -0.156 RESID 208 (E): 2.429 0.017 1.265 0.578 -0.246 -0.252 RESID 209 (D): 0.320 -0.170 0.619 0.105 -0.446 0.615 RESID 210 (I): 0.522 -0.024 0.015 1.221 0.717 -0.201 RESID 211 (L): 2.945 0.356 -4.143 -0.022 -0.341 0.570 RESID 212 (G): -0.338 ----- -0.383 0.252 ----- 0.066 RESID 213 (Q): -0.396 -0.053 -0.059 0.234 1.245 0.103 RESID 214 (F): -0.174 0.023 -2.347 -0.303 -0.079 0.220 RESID 215 (D): -2.910 -0.129 0.954 1.098 0.529 -0.424 RESID 216 (V): -0.889 0.289 ----- -0.660 -0.224 -0.943 RESID 217 (P): ----- -0.036 -0.460 -0.077 -0.332 ----- RESID 218 (V): -1.507 -0.005 -0.152 -1.000 1.083 -0.034 RESID 219 (I): 1.624 -0.207 1.040 -0.484 0.078 -0.055 RESID 220 (F): -0.950 0.235 0.077 1.710 2.298 -1.237 RESID 221 (I): -1.372 -0.042 0.101 0.479 -0.890 0.202 RESID 222 (T): -4.055 0.554 -1.314 -1.288 -2.104 -0.680 RESID 223 (A): 5.797 0.035 -0.266 0.187 0.550 0.916 RESID 224 (Y): 1.192 0.370 ----- 0.773 0.905 2.275 RESID 225 (P): ----- -0.323 -0.495 0.039 0.180 ----- RESID 226 (E): 1.990 -0.025 0.187 0.361 -0.944 1.153 RESID 227 (R): 0.178 -0.062 -0.102 0.299 0.449 0.364 RESID 228 (L): 0.283 -0.100 0.972 -0.415 0.889 0.147 RESID 229 (L): 4.028 -0.059 0.170 0.177 -0.292 -0.031 RESID 230 (T): -1.916 -0.181 0.043 0.311 2.280 -1.377 RESID 231 (G): -0.942 ----- -0.670 -0.190 ----- 0.734 RESID 232 (D): -0.309 0.061 -1.879 -0.953 -0.193 -0.133 RESID 233 (R): 1.830 0.539 ----- -4.252 3.892 -0.743 RESID 234 (P): ----- -0.056 0.795 -0.736 -0.065 ----- RESID 235 (E): 1.763 -0.198 ----- 1.846 -1.462 0.340 RESID 236 (P): ----- 0.273 0.130 -0.498 -0.230 ----- RESID 237 (T): 2.362 -0.031 -0.076 0.841 0.374 -0.213 RESID 238 (Y): -0.882 0.255 0.063 -0.822 0.392 0.251 RESID 239 (L): 1.600 -0.362 -0.816 0.671 0.271 0.133 RESID 240 (V): 2.739 -0.223 -0.098 0.521 -1.667 0.452 RESID 241 (T): 0.283 -0.195 0.797 1.030 -1.078 -0.110 RESID 242 (K): -2.935 -0.302 ----- 0.051 1.887 -0.916 RESID 243 (P): ----- 0.078 -0.064 0.161 2.278 ----- RESID 244 (F): -0.852 0.238 -0.452 -1.415 1.761 0.637 RESID 245 (Q): -1.783 0.145 1.154 -1.033 -0.072 0.260 RESID 246 (E): 0.278 -0.180 0.147 1.158 0.072 0.193 RESID 247 (S): -0.898 -0.132 -0.273 -0.693 -1.160 0.286 RESID 248 (T): -0.828 0.016 0.441 -0.686 -0.120 -0.071 RESID 249 (V): 1.211 -0.316 -0.844 1.273 0.620 -0.663 RESID 250 (R): -0.937 -0.155 -0.393 1.233 0.878 -0.157 RESID 251 (T): -1.323 -0.066 -0.084 -0.818 0.522 0.256 RESID 252 (T): 0.335 -0.056 -1.087 0.880 -0.609 -0.073 RESID 253 (I): -0.085 -0.312 -1.180 1.568 0.314 -0.123 RESID 254 (S): -1.727 -0.145 0.081 1.155 -0.676 -0.130 RESID 255 (Q): 1.108 -0.300 -0.504 0.926 0.115 0.476 RESID 256 (A): -1.024 0.120 0.400 -0.306 0.292 0.047 RESID 257 (L): -0.823 -0.100 0.358 0.239 -0.134 -0.186 RESID 258 (F): -1.165 0.135 0.494 -0.820 -1.074 0.231 RESID 259 (F): -0.645 -0.120 0.947 0.932 1.810 -0.163 RESID 260 (Q): 0.738 -0.003 -1.043 0.172 0.254 0.245 RESID 261 (N): -4.868 -0.001 -0.393 -0.992 1.651 -0.747 RESID 262 (S): -2.559 -0.067 ----- -2.693 0.864 -0.190 RESID 263 (P): ----- -0.186 1.160 0.561 0.402 ----- RESID 264 (T): 0.805 -0.151 -0.572 0.709 1.667 0.012 RESID 265 (A): -2.207 -0.065 -0.938 0.762 -0.212 -0.295 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 118 Average Difference: 0.128 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 135 Average Difference: -0.003 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.510 ppm Count: 119 Average Difference: 0.258 +/- 1.494 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 127 Average Difference: -0.042 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 119 Average Difference: -0.116 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 118 Average Difference: -0.075 +/- 0.628 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.788 -0.416 RESID 139 (A): C 177.850 177.850 177.363 0.487 RESID 139 (A): CA 52.408 52.408 51.617 0.791 RESID 139 (A): CB 19.579 19.579 19.793 -0.214 RESID 140 (M): N 120.049 120.049 122.258 -2.209 RESID 140 (M): HA 4.421 4.421 4.478 -0.057 RESID 140 (M): C 176.756 176.756 177.448 -0.692 RESID 140 (M): CA 56.070 56.070 55.053 1.017 RESID 140 (M): CB 32.650 32.650 33.186 -0.536 RESID 140 (M): H 8.572 8.572 9.056 -0.484 RESID 141 (G): N 111.347 111.347 109.256 2.091 RESID 141 (G): C 173.854 173.854 174.365 -0.511 RESID 141 (G): CA 45.331 45.331 45.300 0.031 RESID 141 (G): H 8.515 8.515 8.246 0.269 RESID 142 (S): N 116.088 116.088 121.294 -5.206 RESID 142 (S): HA 4.741 4.741 4.553 0.188 RESID 142 (S): C 174.411 174.411 174.957 -0.546 RESID 142 (S): CA 58.188 58.188 57.946 0.242 RESID 142 (S): CB 64.751 64.751 64.242 0.509 RESID 142 (S): H 7.980 7.980 8.096 -0.116 RESID 143 (T): N 123.817 123.817 121.146 2.671 RESID 143 (T): HA 4.594 4.594 4.406 0.188 RESID 143 (T): C 171.685 171.685 174.640 -2.955 RESID 143 (T): CA 61.526 61.526 62.512 -0.986 RESID 143 (T): CB 69.918 69.918 69.097 0.821 RESID 143 (T): H 10.544 10.544 8.566 1.978 RESID 144 (N): N 121.522 121.522 126.442 -4.920 RESID 144 (N): HA 5.129 5.129 4.781 0.348 RESID 144 (N): C 174.936 174.936 173.781 1.155 RESID 144 (N): CA 51.150 51.150 53.017 -1.867 RESID 144 (N): CB 38.750 38.750 38.653 0.097 RESID 144 (N): H 8.838 8.838 8.575 0.263 RESID 145 (V): N 124.198 124.198 120.796 3.402 RESID 145 (V): HA 4.600 4.600 4.799 -0.199 RESID 145 (V): C 175.930 175.930 175.548 0.382 RESID 145 (V): CA 62.186 62.186 61.121 1.065 RESID 145 (V): CB 34.662 34.662 34.847 -0.185 RESID 145 (V): H 9.008 9.008 8.486 0.522 RESID 146 (L): N 131.305 131.305 129.591 1.714 RESID 146 (L): HA 4.951 4.951 5.072 -0.121 RESID 146 (L): C 173.573 173.573 174.918 -1.345 RESID 146 (L): CA 53.505 53.505 53.601 -0.096 RESID 146 (L): CB 44.500 44.500 43.766 0.735 RESID 146 (L): H 8.785 8.785 8.961 -0.176 RESID 147 (I): N 127.623 127.623 128.705 -1.082 RESID 147 (I): HA 4.497 4.497 4.244 0.253 RESID 147 (I): C 174.228 174.228 174.753 -0.525 RESID 147 (I): CA 61.109 61.109 60.849 0.260 RESID 147 (I): CB 40.243 40.243 38.256 1.987 RESID 147 (I): H 8.198 8.198 8.824 -0.626 RESID 148 (I): N 128.919 128.919 129.628 -0.709 RESID 148 (I): HA 4.957 4.957 4.873 0.084 RESID 148 (I): C 174.672 174.672 174.638 0.034 RESID 148 (I): CA 59.822 59.822 60.580 -0.758 RESID 148 (I): CB 38.309 38.309 37.721 0.588 RESID 148 (I): H 9.375 9.375 9.012 0.363 RESID 149 (E): N 126.260 126.260 127.233 -0.973 RESID 149 (E): HA 4.196 4.196 4.640 -0.444 RESID 149 (E): C 173.474 173.474 174.618 -1.144 RESID 149 (E): CA 57.720 57.720 55.732 1.988 RESID 149 (E): CB 30.857 30.857 32.931 -2.074 RESID 149 (E): H 8.396 8.396 8.306 0.090 RESID 150 (D): N 124.627 124.627 127.030 -2.403 RESID 150 (D): HA 4.698 4.698 4.527 0.171 RESID 150 (D): C 175.705 175.705 177.036 -1.331 RESID 150 (D): CA 54.449 54.449 55.858 -1.409 RESID 150 (D): CB 42.112 42.112 41.484 0.628 RESID 150 (D): H 8.983 8.983 8.903 0.080 RESID 151 (E): N 127.248 127.248 120.215 7.033 RESID 151 (E): HA 4.805 4.805 4.548 0.257 RESID 151 (E): CA 54.820 54.820 54.560 0.260 RESID 151 (E): CB 29.553 29.553 29.895 -0.342 RESID 151 (E): H 10.377 10.377 8.123 2.254 RESID 152 (P): HA 4.438 4.438 4.270 0.168 RESID 152 (P): C 178.672 178.672 178.251 0.421 RESID 152 (P): CA 65.091 65.091 65.471 -0.380 RESID 152 (P): CB 32.596 32.596 31.863 0.733 RESID 153 (L): N 116.564 116.564 118.276 -1.712 RESID 153 (L): HA 4.163 4.163 4.064 0.099 RESID 153 (L): C 180.216 180.216 179.148 1.068 RESID 153 (L): CA 58.354 58.354 58.172 0.182 RESID 153 (L): CB 41.717 41.717 41.169 0.548 RESID 153 (L): H 8.896 8.896 7.970 0.926 RESID 154 (I): N 117.753 117.753 118.582 -0.829 RESID 154 (I): HA 4.078 4.078 3.798 0.280 RESID 154 (I): C 177.900 177.900 178.482 -0.582 RESID 154 (I): CA 62.874 62.874 64.709 -1.835 RESID 154 (I): CB 36.800 36.800 37.597 -0.797 RESID 154 (I): H 7.110 7.110 7.829 -0.719 RESID 155 (S): N 115.948 115.948 116.751 -0.803 RESID 155 (S): HA 3.817 3.817 4.117 -0.300 RESID 155 (S): C 176.890 176.890 177.035 -0.145 RESID 155 (S): CA 62.662 62.662 62.205 0.457 RESID 155 (S): CB 62.218 62.218 63.073 -0.855 RESID 155 (S): H 8.648 8.648 8.421 0.227 RESID 156 (M): N 118.403 118.403 120.571 -2.168 RESID 156 (M): HA 4.218 4.218 4.276 -0.058 RESID 156 (M): C 177.999 177.999 178.243 -0.244 RESID 156 (M): CA 59.139 59.139 59.035 0.104 RESID 156 (M): CB 33.131 33.131 32.420 0.711 RESID 156 (M): H 8.511 8.511 8.559 -0.048 RESID 157 (Q): N 120.125 120.125 121.040 -0.915 RESID 157 (Q): HA 4.214 4.214 4.102 0.112 RESID 157 (Q): C 179.832 179.832 178.328 1.504 RESID 157 (Q): CA 59.096 59.096 59.017 0.079 RESID 157 (Q): CB 28.500 28.500 28.350 0.150 RESID 157 (Q): H 7.428 7.428 8.110 -0.682 RESID 158 (L): N 119.948 119.948 119.911 0.037 RESID 158 (L): HA 4.010 4.010 3.926 0.084 RESID 158 (L): C 178.184 178.184 179.116 -0.932 RESID 158 (L): CA 57.949 57.949 57.920 0.029 RESID 158 (L): CB 42.155 42.155 41.542 0.613 RESID 158 (L): H 8.605 8.605 8.550 0.055 RESID 159 (E): N 121.338 121.338 119.740 1.598 RESID 159 (E): HA 3.649 3.649 3.914 -0.265 RESID 159 (E): C 178.262 178.262 178.892 -0.630 RESID 159 (E): CA 60.368 60.368 59.918 0.450 RESID 159 (E): CB 29.903 29.903 29.388 0.515 RESID 159 (E): H 8.958 8.958 8.583 0.375 RESID 160 (D): N 118.294 118.294 120.235 -1.941 RESID 160 (D): HA 4.345 4.345 4.470 -0.125 RESID 160 (D): C 179.444 179.444 178.425 1.019 RESID 160 (D): CA 57.459 57.459 57.013 0.446 RESID 160 (D): CB 40.550 40.550 41.032 -0.482 RESID 160 (D): H 8.141 8.141 8.201 -0.060 RESID 161 (L): N 122.359 122.359 121.156 1.203 RESID 161 (L): HA 4.121 4.121 4.001 0.120 RESID 161 (L): C 180.241 180.241 179.065 1.176 RESID 161 (L): CA 58.595 58.595 57.953 0.642 RESID 161 (L): CB 42.630 42.630 42.241 0.389 RESID 161 (L): H 8.103 8.103 8.170 -0.067 RESID 162 (V): N 120.495 120.495 117.417 3.078 RESID 162 (V): HA 3.450 3.450 3.714 -0.264 RESID 162 (V): C 178.671 178.671 177.085 1.586 RESID 162 (V): CA 67.731 67.731 64.931 2.800 RESID 162 (V): CB 31.807 31.807 31.867 -0.061 RESID 162 (V): H 8.832 8.832 8.427 0.405 RESID 163 (R): N 119.183 119.183 121.029 -1.846 RESID 163 (R): HA 4.525 4.525 4.306 0.219 RESID 163 (R): C 166.849 166.849 179.080 -12.231 RESID 163 (R): CA 59.766 59.766 59.393 0.373 RESID 163 (R): CB 30.068 30.068 29.948 0.120 RESID 163 (R): H 8.540 8.540 7.747 0.793 RESID 164 (S): N 118.241 118.241 115.896 2.345 RESID 164 (S): HA 4.327 4.327 4.288 0.039 RESID 164 (S): C 175.629 175.629 176.017 -0.388 RESID 164 (S): CA 61.533 61.533 60.922 0.611 RESID 164 (S): CB 62.569 62.569 62.701 -0.132 RESID 164 (S): H 8.370 8.370 8.198 0.172 RESID 165 (L): N 121.488 121.488 118.200 3.288 RESID 165 (L): HA 4.292 4.292 4.288 0.004 RESID 165 (L): C 176.511 176.511 177.284 -0.773 RESID 165 (L): CA 54.762 54.762 55.011 -0.249 RESID 165 (L): CB 43.578 43.578 42.224 1.354 RESID 165 (L): H 7.284 7.284 7.162 0.122 RESID 166 (G): N 106.004 106.004 105.261 0.743 RESID 166 (G): C 173.663 173.663 173.949 -0.286 RESID 166 (G): CA 44.759 44.759 45.077 -0.318 RESID 166 (G): H 7.894 7.894 7.953 -0.059 RESID 167 (H): N 119.094 119.094 118.271 0.823 RESID 167 (H): HA 5.035 5.035 5.229 -0.194 RESID 167 (H): C 174.072 174.072 173.915 0.157 RESID 167 (H): CA 55.259 55.259 55.230 0.028 RESID 167 (H): CB 32.622 32.622 31.970 0.652 RESID 167 (H): H 7.023 7.023 7.763 -0.740 RESID 168 (D): N 118.751 118.751 119.331 -0.580 RESID 168 (D): HA 5.031 5.031 4.968 0.063 RESID 168 (D): C 175.156 175.156 174.490 0.666 RESID 168 (D): CA 52.554 52.554 51.874 0.680 RESID 168 (D): CB 44.032 44.032 44.208 -0.176 RESID 168 (D): H 8.507 8.507 8.898 -0.391 RESID 169 (I): N 120.694 120.694 120.318 0.376 RESID 169 (I): HA 4.634 4.634 4.520 0.114 RESID 169 (I): C 176.435 176.435 175.839 0.596 RESID 169 (I): CA 58.223 58.223 59.177 -0.954 RESID 169 (I): CB 37.254 37.254 38.051 -0.797 RESID 169 (I): H 8.907 8.907 8.303 0.604 RESID 170 (A): N 131.903 131.903 129.314 2.589 RESID 170 (A): HA 4.232 4.232 5.006 -0.774 RESID 170 (A): C 177.231 177.231 177.220 0.011 RESID 170 (A): CA 52.666 52.666 52.390 0.276 RESID 170 (A): CB 19.713 19.713 20.642 -0.929 RESID 170 (A): H 9.123 9.123 8.811 0.312 RESID 171 (G): N 102.879 102.879 103.850 -0.971 RESID 171 (G): C 170.564 170.564 171.729 -1.165 RESID 171 (G): CA 44.739 44.739 44.983 -0.244 RESID 171 (G): H 7.147 7.147 7.385 -0.238 RESID 172 (T): N 112.386 112.386 111.634 0.752 RESID 172 (T): HA 5.365 5.365 5.323 0.042 RESID 172 (T): C 173.404 173.404 173.413 -0.009 RESID 172 (T): CA 59.777 59.777 60.128 -0.351 RESID 172 (T): CB 70.548 70.548 71.632 -1.084 RESID 172 (T): H 8.192 8.192 8.266 -0.074 RESID 173 (A): N 124.898 124.898 125.258 -0.360 RESID 173 (A): HA 4.742 4.742 4.862 -0.120 RESID 173 (A): C 174.821 174.821 175.369 -0.548 RESID 173 (A): CA 50.742 50.742 51.204 -0.462 RESID 173 (A): CB 22.414 22.414 22.140 0.274 RESID 173 (A): H 8.978 8.978 8.851 0.128 RESID 174 (A): N 120.742 120.742 124.259 -3.517 RESID 174 (A): HA 4.311 4.311 4.525 -0.214 RESID 174 (A): C 175.031 175.031 176.413 -1.382 RESID 174 (A): CA 51.389 51.389 53.115 -1.726 RESID 174 (A): CB 21.526 21.526 20.024 1.502 RESID 174 (A): H 8.696 8.696 9.441 -0.745 RESID 175 (T): N 103.075 103.075 106.041 -2.966 RESID 175 (T): HA 4.440 4.440 4.753 -0.313 RESID 175 (T): C 173.587 173.587 174.539 -0.952 RESID 175 (T): CA 59.317 59.317 59.147 0.170 RESID 175 (T): CB 73.424 73.424 72.045 1.379 RESID 175 (T): H 7.169 7.169 7.204 -0.035 RESID 176 (R): N 124.671 124.671 121.339 3.332 RESID 176 (R): HA 3.797 3.797 4.049 -0.252 RESID 176 (R): C 177.830 177.830 177.675 0.155 RESID 176 (R): CA 59.852 59.852 60.360 -0.508 RESID 176 (R): CB 31.614 31.614 30.308 1.306 RESID 176 (R): H 8.790 8.790 8.363 0.427 RESID 177 (T): N 116.553 116.553 115.664 0.889 RESID 177 (T): HA 3.931 3.931 3.967 -0.036 RESID 177 (T): C 176.711 176.711 176.976 -0.265 RESID 177 (T): CA 66.718 66.718 66.495 0.223 RESID 177 (T): CB 68.840 68.840 68.079 0.761 RESID 177 (T): H 8.855 8.855 8.291 0.564 RESID 178 (Q): N 119.534 119.534 120.556 -1.022 RESID 178 (Q): HA 4.184 4.184 4.063 0.121 RESID 178 (Q): C 179.349 179.349 178.238 1.111 RESID 178 (Q): CA 58.844 58.844 58.761 0.083 RESID 178 (Q): CB 28.925 28.925 28.407 0.518 RESID 178 (Q): H 7.977 7.977 8.039 -0.062 RESID 179 (A): N 124.380 124.380 122.645 1.735 RESID 179 (A): HA 3.844 3.844 3.986 -0.142 RESID 179 (A): C 177.875 177.875 179.738 -1.863 RESID 179 (A): CA 55.636 55.636 55.234 0.402 RESID 179 (A): CB 17.738 17.738 18.006 -0.268 RESID 179 (A): H 8.059 8.059 7.832 0.227 RESID 180 (Q): N 117.680 117.680 117.937 -0.257 RESID 180 (Q): HA 3.967 3.967 3.955 0.012 RESID 180 (Q): C 179.868 179.868 178.877 0.991 RESID 180 (Q): CA 58.799 58.799 59.004 -0.205 RESID 180 (Q): CB 27.969 27.969 28.654 -0.685 RESID 180 (Q): H 7.906 7.906 8.211 -0.305 RESID 181 (E): N 119.073 119.073 119.333 -0.260 RESID 181 (E): HA 4.017 4.017 4.080 -0.063 RESID 181 (E): C 179.128 179.128 178.774 0.354 RESID 181 (E): CA 58.951 58.951 58.983 -0.032 RESID 181 (E): CB 29.706 29.706 29.333 0.373 RESID 181 (E): H 8.000 8.000 7.777 0.223 RESID 182 (A): N 121.523 121.523 122.656 -1.133 RESID 182 (A): HA 4.178 4.178 4.045 0.133 RESID 182 (A): C 181.080 181.080 179.578 1.502 RESID 182 (A): CA 55.304 55.304 55.491 -0.187 RESID 182 (A): CB 18.519 18.519 18.591 -0.072 RESID 182 (A): H 8.129 8.129 8.093 0.036 RESID 183 (V): N 115.121 115.121 114.196 0.925 RESID 183 (V): HA 4.338 4.338 4.480 -0.142 RESID 183 (V): C 176.212 176.212 177.352 -1.140 RESID 183 (V): CA 63.837 63.837 64.404 -0.567 RESID 183 (V): CB 31.623 31.623 31.784 -0.161 RESID 183 (V): H 7.878 7.878 7.891 -0.013 RESID 184 (A): N 120.894 120.894 120.993 -0.099 RESID 184 (A): HA 4.192 4.192 4.174 0.018 RESID 184 (A): C 179.232 179.232 178.716 0.516 RESID 184 (A): CA 53.883 53.883 54.276 -0.393 RESID 184 (A): CB 18.519 18.519 18.841 -0.322 RESID 184 (A): H 7.390 7.390 7.902 -0.512 RESID 185 (K): N 116.551 116.551 117.007 -0.456 RESID 185 (K): HA 4.228 4.228 4.303 -0.075 RESID 185 (K): C 176.737 176.737 176.877 -0.140 RESID 185 (K): CA 57.988 57.988 57.563 0.425 RESID 185 (K): CB 33.779 33.779 33.623 0.156 RESID 185 (K): H 7.263 7.263 7.676 -0.413 RESID 186 (E): N 119.167 119.167 119.462 -0.295 RESID 186 (E): HA 4.298 4.298 4.429 -0.131 RESID 186 (E): C 173.007 173.007 174.423 -1.416 RESID 186 (E): CA 55.551 55.551 55.374 0.177 RESID 186 (E): CB 32.828 32.828 32.777 0.051 RESID 186 (E): H 7.798 7.798 8.399 -0.601 RESID 187 (K): N 126.758 126.758 126.900 -0.142 RESID 187 (K): HA 4.107 4.107 4.392 -0.285 RESID 187 (K): CA 54.033 54.033 53.417 0.616 RESID 187 (K): CB 32.495 32.495 32.412 0.083 RESID 187 (K): H 8.374 8.374 8.498 -0.124 RESID 188 (P): HA 4.513 4.513 4.640 -0.127 RESID 188 (P): C 175.011 175.011 176.395 -1.384 RESID 188 (P): CA 62.047 62.047 62.318 -0.271 RESID 188 (P): CB 32.894 32.894 32.816 0.078 RESID 189 (G): N 106.410 106.410 108.293 -1.883 RESID 189 (G): C 172.966 172.966 173.383 -0.417 RESID 189 (G): CA 44.584 44.584 44.895 -0.311 RESID 189 (G): H 8.805 8.805 8.838 -0.033 RESID 190 (L): N 117.555 117.555 119.408 -1.853 RESID 190 (L): HA 4.451 4.451 4.866 -0.415 RESID 190 (L): C 173.638 173.638 173.994 -0.356 RESID 190 (L): CA 54.929 54.929 54.797 0.132 RESID 190 (L): CB 44.702 44.702 45.510 -0.808 RESID 190 (L): H 7.198 7.198 7.324 -0.126 RESID 191 (V): N 126.262 126.262 122.699 3.563 RESID 191 (V): HA 4.893 4.893 4.889 0.004 RESID 191 (V): C 173.150 173.150 173.477 -0.327 RESID 191 (V): CA 60.780 60.780 60.443 0.337 RESID 191 (V): CB 35.013 35.013 35.318 -0.305 RESID 191 (V): H 8.219 8.219 8.966 -0.747 RESID 192 (L): N 128.115 128.115 126.635 1.480 RESID 192 (L): HA 5.109 5.109 5.460 -0.351 RESID 192 (L): C 175.079 175.079 174.487 0.592 RESID 192 (L): CA 53.229 53.229 52.330 0.899 RESID 192 (L): CB 41.659 41.659 45.688 -4.029 RESID 192 (L): H 8.764 8.764 9.150 -0.386 RESID 193 (A): N 125.628 125.628 126.375 -0.747 RESID 193 (A): HA 5.128 5.128 5.273 -0.145 RESID 193 (A): C 174.921 174.921 175.155 -0.234 RESID 193 (A): CA 51.887 51.887 51.289 0.598 RESID 193 (A): CB 22.181 22.181 22.653 -0.472 RESID 193 (A): H 8.931 8.931 8.358 0.573 RESID 194 (D): N 124.084 124.084 120.069 4.015 RESID 194 (D): HA 5.387 5.387 5.296 0.091 RESID 194 (D): C 173.671 173.671 177.063 -3.392 RESID 194 (D): CA 52.041 52.041 52.304 -0.263 RESID 194 (D): CB 44.040 44.040 44.159 -0.119 RESID 194 (D): H 8.505 8.505 8.087 0.418 RESID 195 (I): N 117.147 117.147 119.484 -2.337 RESID 195 (I): HA 4.068 4.068 4.200 -0.132 RESID 195 (I): C 176.745 176.745 177.124 -0.379 RESID 195 (I): CA 65.553 65.553 61.527 4.026 RESID 195 (I): CB 39.109 39.109 38.526 0.583 RESID 195 (I): H 9.353 9.353 8.171 1.182 RESID 196 (Q): N 121.376 121.376 121.766 -0.390 RESID 196 (Q): HA 4.553 4.553 4.454 0.099 RESID 196 (Q): C 174.436 174.436 174.985 -0.549 RESID 196 (Q): CA 56.069 56.069 55.552 0.517 RESID 196 (Q): CB 28.371 28.371 29.473 -1.102 RESID 196 (Q): H 8.454 8.454 8.152 0.302 RESID 197 (L): N 127.637 127.637 124.979 2.658 RESID 197 (L): HA 4.655 4.655 4.634 0.021 RESID 197 (L): C 180.172 180.172 177.733 2.439 RESID 197 (L): CA 54.928 54.928 53.132 1.796 RESID 197 (L): CB 38.236 38.236 43.826 -5.590 RESID 197 (L): H 7.751 7.751 8.145 -0.394 RESID 198 (A): N 119.033 119.033 124.704 -5.671 RESID 198 (A): HA 4.112 4.112 4.077 0.035 RESID 198 (A): C 178.275 178.275 178.182 0.093 RESID 198 (A): CA 56.750 56.750 54.941 1.809 RESID 198 (A): CB 20.333 20.333 18.769 1.564 RESID 198 (A): H 7.753 7.753 8.866 -1.113 RESID 199 (D): N 113.794 113.794 117.042 -3.248 RESID 199 (D): HA 4.746 4.746 4.508 0.238 RESID 199 (D): C 177.074 177.074 177.394 -0.320 RESID 199 (D): CA 52.247 52.247 54.441 -2.193 RESID 199 (D): CB 40.258 40.258 41.435 -1.177 RESID 199 (D): H 8.590 8.590 8.141 0.449 RESID 200 (G): N 107.706 107.706 107.515 0.191 RESID 200 (G): C 174.375 174.375 174.217 0.158 RESID 200 (G): CA 45.253 45.253 45.087 0.166 RESID 200 (G): H 7.755 7.755 7.939 -0.184 RESID 201 (S): N 115.397 115.397 114.396 1.001 RESID 201 (S): HA 4.333 4.333 4.479 -0.146 RESID 201 (S): C 172.199 172.199 173.803 -1.604 RESID 201 (S): CA 58.962 58.962 57.506 1.456 RESID 201 (S): CB 64.008 64.008 64.394 -0.386 RESID 201 (S): H 7.837 7.837 7.787 0.050 RESID 202 (S): N 111.618 111.618 117.209 -5.591 RESID 202 (S): HA 5.530 5.530 5.150 0.380 RESID 202 (S): C 177.991 177.991 176.797 1.194 RESID 202 (S): CA 54.380 54.380 56.568 -2.188 RESID 202 (S): CB 64.986 64.986 64.742 0.244 RESID 202 (S): H 8.845 8.845 8.626 0.219 RESID 203 (G): N 118.568 118.568 114.937 3.631 RESID 203 (G): C 176.129 176.129 175.857 0.272 RESID 203 (G): CA 46.211 46.211 46.964 -0.753 RESID 203 (G): H 11.030 11.030 9.092 1.938 RESID 204 (I): N 119.896 119.896 121.462 -1.566 RESID 204 (I): HA 3.749 3.749 3.933 -0.184 RESID 204 (I): C 177.985 177.985 177.018 0.967 RESID 204 (I): CA 66.116 66.116 65.160 0.956 RESID 204 (I): CB 38.216 38.216 37.712 0.504 RESID 204 (I): H 8.056 8.056 7.621 0.435 RESID 205 (D): N 119.187 119.187 120.217 -1.030 RESID 205 (D): HA 4.386 4.386 4.399 -0.013 RESID 205 (D): C 177.677 177.677 178.220 -0.543 RESID 205 (D): CA 57.136 57.136 57.271 -0.135 RESID 205 (D): CB 39.672 39.672 40.541 -0.869 RESID 205 (D): H 6.743 6.743 7.622 -0.879 RESID 206 (A): N 119.203 119.203 122.400 -3.197 RESID 206 (A): HA 4.390 4.390 4.033 0.357 RESID 206 (A): C 179.159 179.159 179.612 -0.453 RESID 206 (A): CA 54.400 54.400 55.233 -0.833 RESID 206 (A): CB 18.530 18.530 18.589 -0.059 RESID 206 (A): H 8.046 8.046 7.673 0.373 RESID 207 (V): N 117.439 117.439 119.083 -1.644 RESID 207 (V): HA 3.448 3.448 3.523 -0.075 RESID 207 (V): C 177.561 177.561 178.257 -0.696 RESID 207 (V): CA 67.581 67.581 67.253 0.328 RESID 207 (V): CB 31.701 31.701 31.541 0.160 RESID 207 (V): H 8.143 8.143 8.187 -0.044 RESID 208 (E): N 121.267 121.267 119.027 2.240 RESID 208 (E): HA 3.960 3.960 3.937 0.023 RESID 208 (E): C 180.253 180.253 178.944 1.309 RESID 208 (E): CA 60.142 60.142 59.486 0.656 RESID 208 (E): CB 28.984 28.984 29.206 -0.222 RESID 208 (E): H 8.269 8.269 8.489 -0.220 RESID 209 (D): N 120.452 120.452 120.213 0.239 RESID 209 (D): HA 4.225 4.225 4.365 -0.140 RESID 209 (D): C 179.720 179.720 178.772 0.948 RESID 209 (D): CA 57.255 57.255 57.046 0.209 RESID 209 (D): CB 40.434 40.434 40.853 -0.419 RESID 209 (D): H 8.406 8.406 7.762 0.644 RESID 210 (I): N 122.144 122.144 120.832 1.312 RESID 210 (I): HA 3.484 3.484 3.539 -0.055 RESID 210 (I): C 177.600 177.600 177.639 -0.039 RESID 210 (I): CA 66.071 66.071 64.778 1.292 RESID 210 (I): CB 38.759 38.759 38.169 0.590 RESID 210 (I): H 7.691 7.691 7.596 0.095 RESID 211 (L): N 119.458 119.458 117.493 1.965 RESID 211 (L): HA 4.912 4.912 4.507 0.405 RESID 211 (L): C 174.437 174.437 178.733 -4.296 RESID 211 (L): CA 56.148 56.148 56.410 -0.262 RESID 211 (L): CB 41.300 41.300 41.640 -0.340 RESID 211 (L): H 8.921 8.921 8.348 0.573 RESID 212 (G): N 104.269 104.269 104.661 -0.392 RESID 212 (G): C 174.184 174.184 174.416 -0.232 RESID 212 (G): CA 45.883 45.883 45.763 0.120 RESID 212 (G): H 7.728 7.728 7.840 -0.112 RESID 213 (Q): N 118.283 118.283 119.043 -0.760 RESID 213 (Q): HA 4.262 4.262 4.348 -0.086 RESID 213 (Q): C 175.443 175.443 176.261 -0.818 RESID 213 (Q): CA 56.735 56.735 56.470 0.265 RESID 213 (Q): CB 31.736 31.736 30.794 0.942 RESID 213 (Q): H 7.829 7.829 7.552 0.277 RESID 214 (F): N 117.348 117.348 117.845 -0.497 RESID 214 (F): HA 4.784 4.784 4.844 -0.060 RESID 214 (F): C 172.379 172.379 173.867 -1.488 RESID 214 (F): CA 55.637 55.637 55.528 0.109 RESID 214 (F): CB 41.110 41.110 40.746 0.364 RESID 214 (F): H 8.333 8.333 7.924 0.409 RESID 215 (D): N 118.416 118.416 119.511 -1.095 RESID 215 (D): HA 4.744 4.744 4.881 -0.137 RESID 215 (D): C 175.595 175.595 174.950 0.645 RESID 215 (D): CA 54.144 54.144 53.393 0.751 RESID 215 (D): CB 41.347 41.347 40.523 0.824 RESID 215 (D): H 8.277 8.277 8.631 -0.354 RESID 216 (V): N 121.240 121.240 122.541 -1.301 RESID 216 (V): HA 4.724 4.724 4.329 0.395 RESID 216 (V): CA 57.710 57.710 58.054 -0.344 RESID 216 (V): CB 34.908 34.908 35.508 -0.600 RESID 216 (V): H 6.952 6.952 8.015 -1.063 RESID 217 (P): HA 4.573 4.573 4.581 -0.008 RESID 217 (P): C 175.090 175.090 174.746 0.344 RESID 217 (P): CA 62.826 62.826 62.627 0.199 RESID 217 (P): CB 31.918 31.918 32.452 -0.534 RESID 218 (V): N 120.582 120.582 122.049 -1.467 RESID 218 (V): HA 4.817 4.817 4.703 0.114 RESID 218 (V): C 174.878 174.878 175.655 -0.777 RESID 218 (V): CA 59.860 59.860 61.296 -1.436 RESID 218 (V): CB 35.950 35.950 34.700 1.250 RESID 218 (V): H 8.107 8.107 8.374 -0.267 RESID 219 (I): N 125.822 125.822 125.861 -0.039 RESID 219 (I): HA 4.440 4.440 4.524 -0.084 RESID 219 (I): C 175.690 175.690 174.465 1.225 RESID 219 (I): CA 59.507 59.507 60.254 -0.747 RESID 219 (I): CB 40.480 40.480 40.401 0.079 RESID 219 (I): H 8.845 8.845 8.953 -0.108 RESID 220 (F): N 126.126 126.126 127.033 -0.907 RESID 220 (F): HA 5.320 5.320 5.119 0.201 RESID 220 (F): C 175.260 175.260 175.234 0.026 RESID 220 (F): CA 58.438 58.438 56.672 1.766 RESID 220 (F): CB 41.983 41.983 39.694 2.289 RESID 220 (F): H 8.103 8.103 9.237 -1.134 RESID 221 (I): N 124.840 124.840 125.886 -1.046 RESID 221 (I): HA 5.361 5.361 5.129 0.232 RESID 221 (I): C 175.464 175.464 175.534 -0.070 RESID 221 (I): CA 60.751 60.751 60.592 0.159 RESID 221 (I): CB 37.966 37.966 38.317 -0.351 RESID 221 (I): H 8.420 8.420 8.233 0.187 RESID 222 (T): N 115.843 115.843 120.299 -4.456 RESID 222 (T): HA 5.722 5.722 5.327 0.395 RESID 222 (T): C 172.587 172.587 173.340 -0.753 RESID 222 (T): CA 58.885 58.885 59.399 -0.514 RESID 222 (T): CB 69.908 69.908 71.707 -1.799 RESID 222 (T): H 8.005 8.005 9.012 -1.007 RESID 223 (A): N 131.836 131.836 125.735 6.101 RESID 223 (A): HA 4.498 4.498 4.433 0.065 RESID 223 (A): C 176.059 176.059 176.404 -0.345 RESID 223 (A): CA 52.033 52.033 51.563 0.470 RESID 223 (A): CB 19.680 19.680 19.334 0.346 RESID 223 (A): H 9.495 9.495 8.707 0.788 RESID 224 (Y): N 119.898 119.898 118.084 1.814 RESID 224 (Y): HA 5.250 5.250 4.875 0.375 RESID 224 (Y): CA 55.300 55.300 54.895 0.404 RESID 224 (Y): CB 38.830 38.830 37.690 1.140 RESID 224 (Y): H 9.707 9.707 7.483 2.224 RESID 225 (P): HA 3.880 3.880 4.199 -0.319 RESID 225 (P): C 177.772 177.772 178.302 -0.530 RESID 225 (P): CA 65.160 65.160 65.027 0.133 RESID 225 (P): CB 32.014 32.014 31.865 0.149 RESID 226 (E): N 119.771 119.771 117.960 1.811 RESID 226 (E): HA 4.102 4.102 4.075 0.027 RESID 226 (E): C 178.637 178.637 178.627 0.010 RESID 226 (E): CA 59.149 59.149 59.212 -0.063 RESID 226 (E): CB 27.440 27.440 28.302 -0.862 RESID 226 (E): H 10.146 10.146 8.726 1.420 RESID 227 (R): N 119.678 119.678 120.750 -1.072 RESID 227 (R): HA 4.096 4.096 4.146 -0.050 RESID 227 (R): C 176.804 176.804 178.581 -1.777 RESID 227 (R): CA 58.118 58.118 58.199 -0.081 RESID 227 (R): CB 30.062 30.062 29.960 0.102 RESID 227 (R): H 7.952 7.952 7.673 0.279 RESID 228 (L): N 116.682 116.682 118.229 -1.547 RESID 228 (L): HA 4.133 4.133 4.145 -0.012 RESID 228 (L): C 177.198 177.198 176.925 0.273 RESID 228 (L): CA 55.209 55.209 56.165 -0.956 RESID 228 (L): CB 43.142 43.142 42.347 0.795 RESID 228 (L): H 7.633 7.633 7.462 0.172 RESID 229 (L): N 120.432 120.432 113.566 6.866 RESID 229 (L): HA 4.552 4.552 4.496 0.056 RESID 229 (L): C 176.861 176.861 176.707 0.154 RESID 229 (L): CA 54.065 54.065 54.118 -0.053 RESID 229 (L): CB 41.061 41.061 41.943 -0.882 RESID 229 (L): H 7.299 7.299 7.164 0.135 RESID 230 (T): N 111.061 111.061 109.904 1.157 RESID 230 (T): HA 4.320 4.320 4.541 -0.221 RESID 230 (T): C 175.564 175.564 175.715 -0.151 RESID 230 (T): CA 61.865 61.865 61.243 0.622 RESID 230 (T): CB 69.888 69.888 69.862 0.026 RESID 230 (T): H 7.474 7.474 7.255 0.219 RESID 231 (G): N 110.256 110.256 109.486 0.770 RESID 231 (G): C 174.123 174.123 174.293 -0.170 RESID 231 (G): CA 45.731 45.731 45.038 0.693 RESID 231 (G): H 8.595 8.595 8.496 0.099 RESID 232 (D): N 118.907 118.907 115.012 3.895 RESID 232 (D): HA 4.557 4.557 4.241 0.316 RESID 232 (D): C 175.125 175.125 175.676 -0.551 RESID 232 (D): CA 54.330 54.330 55.855 -1.525 RESID 232 (D): CB 40.764 40.764 39.609 1.155 RESID 232 (D): H 8.237 8.237 8.476 -0.239 RESID 233 (R): N 118.957 118.957 117.904 1.053 RESID 233 (R): HA 4.665 4.665 4.751 -0.086 RESID 233 (R): CA 53.839 53.839 56.309 -2.470 RESID 233 (R): CB 30.931 30.931 29.921 1.010 RESID 233 (R): H 7.531 7.531 8.271 -0.740 RESID 234 (P): HA 4.390 4.390 4.587 -0.197 RESID 234 (P): C 176.481 176.481 175.498 0.983 RESID 234 (P): CA 62.730 62.730 62.502 0.228 RESID 234 (P): CB 32.092 32.092 32.242 -0.150 RESID 235 (E): N 123.188 123.188 120.162 3.026 RESID 235 (E): HA 4.220 4.220 4.717 -0.497 RESID 235 (E): CA 55.405 55.405 53.451 1.954 RESID 235 (E): CB 28.910 28.910 31.915 -3.005 RESID 235 (E): H 8.640 8.640 8.322 0.318 RESID 236 (P): HA 4.573 4.573 4.570 0.003 RESID 236 (P): C 176.313 176.313 176.564 -0.251 RESID 236 (P): CA 62.515 62.515 62.876 -0.361 RESID 236 (P): CB 31.870 31.870 32.375 -0.505 RESID 237 (T): N 118.410 118.410 117.043 1.367 RESID 237 (T): HA 3.808 3.808 4.048 -0.240 RESID 237 (T): C 174.155 174.155 174.280 -0.125 RESID 237 (T): CA 65.241 65.241 64.406 0.835 RESID 237 (T): CB 69.379 69.379 68.841 0.538 RESID 237 (T): H 8.094 8.094 8.533 -0.439 RESID 238 (Y): N 118.020 118.020 120.032 -2.012 RESID 238 (Y): HA 4.978 4.978 4.775 0.203 RESID 238 (Y): C 173.745 173.745 173.305 0.440 RESID 238 (Y): CA 56.602 56.602 56.918 -0.316 RESID 238 (Y): CB 41.128 41.128 38.896 2.232 RESID 238 (Y): H 8.397 8.397 8.173 0.224 RESID 239 (L): N 127.038 127.038 125.631 1.407 RESID 239 (L): HA 5.220 5.220 5.594 -0.374 RESID 239 (L): C 174.452 174.452 175.251 -0.799 RESID 239 (L): CA 54.395 54.395 53.709 0.686 RESID 239 (L): CB 45.258 45.258 44.803 0.455 RESID 239 (L): H 8.665 8.665 8.546 0.119 RESID 240 (V): N 129.938 129.938 127.299 2.639 RESID 240 (V): HA 4.335 4.335 4.614 -0.279 RESID 240 (V): C 174.425 174.425 174.672 -0.247 RESID 240 (V): CA 61.176 61.176 60.011 1.165 RESID 240 (V): CB 34.295 34.295 36.061 -1.766 RESID 240 (V): H 9.692 9.692 9.197 0.495 RESID 241 (T): N 116.880 116.880 115.214 1.666 RESID 241 (T): HA 5.040 5.040 5.575 -0.535 RESID 241 (T): C 175.085 175.085 174.448 0.637 RESID 241 (T): CA 60.680 60.680 59.184 1.496 RESID 241 (T): CB 69.481 69.481 71.540 -2.059 RESID 241 (T): H 8.116 8.116 8.233 -0.117 RESID 242 (K): N 120.868 120.868 123.149 -2.281 RESID 242 (K): HA 4.419 4.419 4.744 -0.325 RESID 242 (K): CA 53.910 53.910 54.328 -0.417 RESID 242 (K): CB 34.800 34.800 31.955 2.845 RESID 242 (K): H 7.388 7.388 7.955 -0.567 RESID 243 (P): HA 4.435 4.435 4.388 0.047 RESID 243 (P): C 175.886 175.886 175.555 0.331 RESID 243 (P): CA 62.162 62.162 62.395 -0.234 RESID 243 (P): CB 34.322 34.322 32.258 2.064 RESID 244 (F): N 118.983 118.983 119.165 -0.182 RESID 244 (F): HA 5.286 5.286 4.960 0.326 RESID 244 (F): C 175.356 175.356 175.369 -0.013 RESID 244 (F): CA 54.426 54.426 56.197 -1.772 RESID 244 (F): CB 41.931 41.931 40.485 1.446 RESID 244 (F): H 7.917 7.917 7.356 0.560 RESID 245 (Q): N 119.327 119.327 120.897 -1.570 RESID 245 (Q): HA 4.720 4.720 4.567 0.153 RESID 245 (Q): C 177.795 177.795 176.663 1.132 RESID 245 (Q): CA 53.735 53.735 54.770 -1.035 RESID 245 (Q): CB 30.130 30.130 30.593 -0.463 RESID 245 (Q): H 8.875 8.875 8.600 0.275 RESID 246 (E): N 125.553 125.553 124.949 0.604 RESID 246 (E): HA 3.825 3.825 4.024 -0.199 RESID 246 (E): C 178.576 178.576 178.399 0.177 RESID 246 (E): CA 61.236 61.236 60.139 1.097 RESID 246 (E): CB 29.500 29.500 29.340 0.161 RESID 246 (E): H 9.501 9.501 9.266 0.235 RESID 247 (S): N 113.406 113.406 115.085 -1.679 RESID 247 (S): HA 4.050 4.050 4.275 -0.225 RESID 247 (S): C 176.709 176.709 176.802 -0.093 RESID 247 (S): CA 61.710 61.710 61.562 0.148 RESID 247 (S): CB 61.442 61.442 62.548 -1.107 RESID 247 (S): H 8.873 8.873 8.435 0.438 RESID 248 (T): N 119.319 119.319 119.893 -0.574 RESID 248 (T): HA 4.090 4.090 4.063 0.027 RESID 248 (T): C 177.370 177.370 176.985 0.385 RESID 248 (T): CA 65.590 65.590 66.023 -0.433 RESID 248 (T): CB 68.582 68.582 68.677 -0.095 RESID 248 (T): H 7.352 7.352 8.046 -0.694 RESID 249 (V): N 123.167 123.167 121.468 1.699 RESID 249 (V): HA 3.266 3.266 3.597 -0.331 RESID 249 (V): C 176.866 176.866 177.749 -0.883 RESID 249 (V): CA 67.641 67.641 66.462 1.179 RESID 249 (V): CB 31.290 31.290 30.771 0.519 RESID 249 (V): H 7.469 7.469 8.348 -0.879 RESID 250 (R): N 118.374 118.374 119.076 -0.702 RESID 250 (R): HA 3.759 3.759 3.868 -0.109 RESID 250 (R): C 178.607 178.607 179.133 -0.526 RESID 250 (R): CA 61.175 61.175 60.325 0.850 RESID 250 (R): CB 30.753 30.753 29.914 0.839 RESID 250 (R): H 8.446 8.446 8.363 0.083 RESID 251 (T): N 114.355 114.355 115.496 -1.141 RESID 251 (T): HA 3.950 3.950 4.034 -0.084 RESID 251 (T): C 176.339 176.339 176.875 -0.536 RESID 251 (T): CA 66.234 66.234 66.775 -0.541 RESID 251 (T): CB 68.930 68.930 68.356 0.574 RESID 251 (T): H 8.340 8.340 8.458 -0.118 RESID 252 (T): N 119.251 119.251 118.525 0.726 RESID 252 (T): HA 3.940 3.940 4.093 -0.153 RESID 252 (T): C 175.333 175.333 176.223 -0.890 RESID 252 (T): CA 67.744 67.744 66.578 1.166 RESID 252 (T): CB 67.891 67.891 68.351 -0.460 RESID 252 (T): H 7.935 7.935 8.044 -0.109 RESID 253 (I): N 121.428 121.428 122.326 -0.898 RESID 253 (I): HA 3.211 3.211 3.457 -0.246 RESID 253 (I): C 176.478 176.478 177.547 -1.069 RESID 253 (I): CA 66.695 66.695 65.426 1.269 RESID 253 (I): CB 37.696 37.696 37.392 0.304 RESID 253 (I): H 8.262 8.262 8.475 -0.213 RESID 254 (S): N 112.268 112.268 113.830 -1.562 RESID 254 (S): HA 4.004 4.004 4.104 -0.100 RESID 254 (S): C 176.881 176.881 176.896 -0.015 RESID 254 (S): CA 62.729 62.729 61.538 1.191 RESID 254 (S): CB 62.224 62.224 63.060 -0.836 RESID 254 (S): H 7.541 7.541 7.768 -0.227 RESID 255 (Q): N 120.823 120.823 120.736 0.087 RESID 255 (Q): HA 4.032 4.032 4.275 -0.243 RESID 255 (Q): C 177.840 177.840 178.264 -0.424 RESID 255 (Q): CA 58.907 58.907 57.986 0.921 RESID 255 (Q): CB 28.839 28.839 28.563 0.276 RESID 255 (Q): H 8.006 8.006 7.451 0.555 RESID 256 (A): N 121.072 121.072 122.135 -1.063 RESID 256 (A): HA 3.977 3.977 3.757 0.220 RESID 256 (A): C 179.612 179.612 178.835 0.777 RESID 256 (A): CA 54.335 54.335 54.748 -0.413 RESID 256 (A): CB 18.375 18.375 18.042 0.333 RESID 256 (A): H 8.134 8.134 7.958 0.176 RESID 257 (L): N 113.604 113.604 115.542 -1.938 RESID 257 (L): HA 4.238 4.238 4.335 -0.097 RESID 257 (L): C 177.969 177.969 178.611 -0.642 RESID 257 (L): CA 55.244 55.244 55.475 -0.231 RESID 257 (L): CB 41.765 41.765 42.289 -0.524 RESID 257 (L): H 7.543 7.543 7.753 -0.210 RESID 258 (F): N 120.976 120.976 123.272 -2.296 RESID 258 (F): HA 4.353 4.353 4.171 0.182 RESID 258 (F): C 176.674 176.674 176.743 -0.069 RESID 258 (F): CA 59.971 59.971 61.196 -1.225 RESID 258 (F): CB 39.406 39.406 39.563 -0.157 RESID 258 (F): H 7.811 7.811 7.761 0.050 RESID 259 (F): N 118.973 118.973 117.925 1.048 RESID 259 (F): HA 4.447 4.447 4.411 0.036 RESID 259 (F): C 175.922 175.922 174.340 1.582 RESID 259 (F): CA 58.741 58.741 58.648 0.093 RESID 259 (F): CB 39.051 39.051 36.987 2.064 RESID 259 (F): H 8.063 8.063 8.682 -0.619 RESID 260 (Q): N 120.280 120.280 119.023 1.257 RESID 260 (Q): HA 4.200 4.200 4.673 -0.473 RESID 260 (Q): C 175.597 175.597 175.455 0.142 RESID 260 (Q): CA 56.408 56.408 54.824 1.584 RESID 260 (Q): CB 29.460 29.460 28.537 0.923 RESID 260 (Q): H 7.779 7.779 7.662 0.117 RESID 261 (N): N 118.743 118.743 120.469 -1.726 RESID 261 (N): HA 4.710 4.710 4.476 0.234 RESID 261 (N): C 174.821 174.821 175.491 -0.670 RESID 261 (N): CA 53.285 53.285 55.532 -2.247 RESID 261 (N): CB 39.375 39.375 38.991 0.384 RESID 261 (N): H 8.145 8.145 8.722 -0.577 RESID 262 (S): N 117.080 117.080 111.871 5.209 RESID 262 (S): HA 4.700 4.700 4.731 -0.031 RESID 262 (S): CA 56.504 56.504 58.776 -2.272 RESID 262 (S): CB 63.352 63.352 63.309 0.043 RESID 262 (S): H 8.115 8.115 8.103 0.012 RESID 263 (P): HA 4.486 4.486 4.745 -0.259 RESID 263 (P): C 177.114 177.114 175.640 1.474 RESID 263 (P): CA 63.435 63.435 62.441 0.994 RESID 263 (P): CB 32.326 32.326 33.363 -1.037 RESID 264 (T): N 113.992 113.992 111.432 2.560 RESID 264 (T): HA 4.308 4.308 4.537 -0.229 RESID 264 (T): C 174.137 174.137 172.894 1.243 RESID 264 (T): CA 61.855 61.855 61.730 0.125 RESID 264 (T): CB 69.866 69.866 70.173 -0.307 RESID 264 (T): H 8.133 8.133 8.148 -0.015 RESID 265 (A): N 127.501 127.501 128.536 -1.035 RESID 265 (A): HA 4.411 4.411 4.694 -0.283 RESID 265 (A): C 176.579 176.579 176.167 0.412 RESID 265 (A): CA 52.571 52.571 52.126 0.445 RESID 265 (A): CB 19.452 19.452 20.808 -1.357 RESID 265 (A): H 8.221 8.221 8.122 0.099 N HA C CA CB H RESID 140 (M): -2.209 -0.057 -0.692 1.017 -0.536 -0.484 RESID 141 (G): 2.091 ----- -0.511 0.031 ----- 0.269 RESID 142 (S): -5.206 0.188 -0.546 0.242 0.509 -0.116 RESID 143 (T): 2.671 0.188 -2.955 -0.986 0.821 1.978 RESID 144 (N): -4.920 0.348 1.155 -1.867 0.097 0.263 RESID 145 (V): 3.402 -0.199 0.382 1.065 -0.185 0.522 RESID 146 (L): 1.714 -0.121 -1.345 -0.096 0.735 -0.176 RESID 147 (I): -1.082 0.253 -0.525 0.260 1.987 -0.626 RESID 148 (I): -0.709 0.084 0.034 -0.758 0.588 0.363 RESID 149 (E): -0.973 -0.444 -1.144 1.988 -2.074 0.090 RESID 150 (D): -2.403 0.171 -1.331 -1.409 0.628 0.080 RESID 151 (E): 7.033 0.257 ----- 0.260 -0.342 2.254 RESID 152 (P): ----- 0.168 0.421 -0.380 0.733 ----- RESID 153 (L): -1.712 0.099 1.068 0.182 0.548 0.926 RESID 154 (I): -0.829 0.280 -0.582 -1.835 -0.797 -0.719 RESID 155 (S): -0.803 -0.300 -0.145 0.457 -0.855 0.227 RESID 156 (M): -2.168 -0.058 -0.244 0.104 0.711 -0.048 RESID 157 (Q): -0.915 0.112 1.504 0.079 0.150 -0.682 RESID 158 (L): 0.037 0.084 -0.932 0.029 0.613 0.055 RESID 159 (E): 1.598 -0.265 -0.630 0.450 0.515 0.375 RESID 160 (D): -1.941 -0.125 1.019 0.446 -0.482 -0.060 RESID 161 (L): 1.203 0.120 1.176 0.642 0.389 -0.067 RESID 162 (V): 3.078 -0.264 1.586 2.800 -0.061 0.405 RESID 163 (R): -1.846 0.219 -12.231 0.373 0.120 0.793 RESID 164 (S): 2.345 0.039 -0.388 0.611 -0.132 0.172 RESID 165 (L): 3.288 0.004 -0.773 -0.249 1.354 0.122 RESID 166 (G): 0.743 ----- -0.286 -0.318 ----- -0.059 RESID 167 (H): 0.823 -0.194 0.157 0.028 0.652 -0.740 RESID 168 (D): -0.580 0.063 0.666 0.680 -0.176 -0.391 RESID 169 (I): 0.376 0.114 0.596 -0.954 -0.797 0.604 RESID 170 (A): 2.589 -0.774 0.011 0.276 -0.929 0.312 RESID 171 (G): -0.971 ----- -1.165 -0.244 ----- -0.238 RESID 172 (T): 0.752 0.042 -0.009 -0.351 -1.084 -0.074 RESID 173 (A): -0.360 -0.120 -0.548 -0.462 0.274 0.128 RESID 174 (A): -3.517 -0.214 -1.382 -1.726 1.502 -0.745 RESID 175 (T): -2.966 -0.313 -0.952 0.170 1.379 -0.035 RESID 176 (R): 3.332 -0.252 0.155 -0.508 1.306 0.427 RESID 177 (T): 0.889 -0.036 -0.265 0.223 0.761 0.564 RESID 178 (Q): -1.022 0.121 1.111 0.083 0.518 -0.062 RESID 179 (A): 1.735 -0.142 -1.863 0.402 -0.268 0.227 RESID 180 (Q): -0.257 0.012 0.991 -0.205 -0.685 -0.305 RESID 181 (E): -0.260 -0.063 0.354 -0.032 0.373 0.223 RESID 182 (A): -1.133 0.133 1.502 -0.187 -0.072 0.036 RESID 183 (V): 0.925 -0.142 -1.140 -0.567 -0.161 -0.013 RESID 184 (A): -0.099 0.018 0.516 -0.393 -0.322 -0.512 RESID 185 (K): -0.456 -0.075 -0.140 0.425 0.156 -0.413 RESID 186 (E): -0.295 -0.131 -1.416 0.177 0.051 -0.601 RESID 187 (K): -0.142 -0.285 ----- 0.616 0.083 -0.124 RESID 188 (P): ----- -0.127 -1.384 -0.271 0.078 ----- RESID 189 (G): -1.883 ----- -0.417 -0.311 ----- -0.033 RESID 190 (L): -1.853 -0.415 -0.356 0.132 -0.808 -0.126 RESID 191 (V): 3.563 0.004 -0.327 0.337 -0.305 -0.747 RESID 192 (L): 1.480 -0.351 0.592 0.899 -4.029 -0.386 RESID 193 (A): -0.747 -0.145 -0.234 0.598 -0.472 0.573 RESID 194 (D): 4.015 0.091 -3.392 -0.263 -0.119 0.418 RESID 195 (I): -2.337 -0.132 -0.379 4.026 0.583 1.182 RESID 196 (Q): -0.390 0.099 -0.549 0.517 -1.102 0.302 RESID 197 (L): 2.658 0.021 2.439 1.796 -5.590 -0.394 RESID 198 (A): -5.671 0.035 0.093 1.809 1.564 -1.113 RESID 199 (D): -3.248 0.238 -0.320 -2.193 -1.177 0.449 RESID 200 (G): 0.191 ----- 0.158 0.166 ----- -0.184 RESID 201 (S): 1.001 -0.146 -1.604 1.456 -0.386 0.050 RESID 202 (S): -5.591 0.380 1.194 -2.188 0.244 0.219 RESID 203 (G): 3.631 ----- 0.272 -0.753 ----- 1.938 RESID 204 (I): -1.566 -0.184 0.967 0.956 0.504 0.435 RESID 205 (D): -1.030 -0.013 -0.543 -0.135 -0.869 -0.879 RESID 206 (A): -3.197 0.357 -0.453 -0.833 -0.059 0.373 RESID 207 (V): -1.644 -0.075 -0.696 0.328 0.160 -0.044 RESID 208 (E): 2.240 0.023 1.309 0.656 -0.222 -0.220 RESID 209 (D): 0.239 -0.140 0.948 0.209 -0.419 0.644 RESID 210 (I): 1.312 -0.055 -0.039 1.292 0.590 0.095 RESID 211 (L): 1.965 0.405 -4.296 -0.262 -0.340 0.573 RESID 212 (G): -0.392 ----- -0.232 0.120 ----- -0.112 RESID 213 (Q): -0.760 -0.086 -0.818 0.265 0.942 0.277 RESID 214 (F): -0.497 -0.060 -1.488 0.109 0.364 0.409 RESID 215 (D): -1.095 -0.137 0.645 0.751 0.824 -0.354 RESID 216 (V): -1.301 0.395 ----- -0.344 -0.600 -1.063 RESID 217 (P): ----- -0.008 0.344 0.199 -0.534 ----- RESID 218 (V): -1.467 0.114 -0.777 -1.436 1.250 -0.267 RESID 219 (I): -0.039 -0.084 1.225 -0.747 0.079 -0.108 RESID 220 (F): -0.907 0.201 0.026 1.766 2.289 -1.134 RESID 221 (I): -1.046 0.232 -0.070 0.159 -0.351 0.187 RESID 222 (T): -4.456 0.395 -0.753 -0.514 -1.799 -1.007 RESID 223 (A): 6.101 0.065 -0.345 0.470 0.346 0.788 RESID 224 (Y): 1.814 0.375 ----- 0.404 1.140 2.224 RESID 225 (P): ----- -0.319 -0.530 0.133 0.149 ----- RESID 226 (E): 1.811 0.027 0.010 -0.063 -0.862 1.420 RESID 227 (R): -1.072 -0.050 -1.777 -0.081 0.102 0.279 RESID 228 (L): -1.547 -0.012 0.273 -0.956 0.795 0.172 RESID 229 (L): 6.866 0.056 0.154 -0.053 -0.882 0.135 RESID 230 (T): 1.157 -0.221 -0.151 0.622 0.026 0.219 RESID 231 (G): 0.770 ----- -0.170 0.693 ----- 0.099 RESID 232 (D): 3.895 0.316 -0.551 -1.525 1.155 -0.239 RESID 233 (R): 1.053 -0.086 ----- -2.470 1.010 -0.740 RESID 234 (P): ----- -0.197 0.983 0.228 -0.150 ----- RESID 235 (E): 3.026 -0.497 ----- 1.954 -3.005 0.318 RESID 236 (P): ----- 0.003 -0.251 -0.361 -0.505 ----- RESID 237 (T): 1.367 -0.240 -0.125 0.835 0.538 -0.439 RESID 238 (Y): -2.012 0.203 0.440 -0.316 2.232 0.224 RESID 239 (L): 1.407 -0.374 -0.799 0.686 0.455 0.119 RESID 240 (V): 2.639 -0.279 -0.247 1.165 -1.766 0.495 RESID 241 (T): 1.666 -0.535 0.637 1.496 -2.059 -0.117 RESID 242 (K): -2.281 -0.325 ----- -0.417 2.845 -0.567 RESID 243 (P): ----- 0.047 0.331 -0.234 2.064 ----- RESID 244 (F): -0.182 0.326 -0.013 -1.772 1.446 0.560 RESID 245 (Q): -1.570 0.153 1.132 -1.035 -0.463 0.275 RESID 246 (E): 0.604 -0.199 0.177 1.097 0.161 0.235 RESID 247 (S): -1.679 -0.225 -0.093 0.148 -1.107 0.438 RESID 248 (T): -0.574 0.027 0.385 -0.433 -0.095 -0.694 RESID 249 (V): 1.699 -0.331 -0.883 1.179 0.519 -0.879 RESID 250 (R): -0.702 -0.109 -0.526 0.850 0.839 0.083 RESID 251 (T): -1.141 -0.084 -0.536 -0.541 0.574 -0.118 RESID 252 (T): 0.726 -0.153 -0.890 1.166 -0.460 -0.109 RESID 253 (I): -0.898 -0.246 -1.069 1.269 0.304 -0.213 RESID 254 (S): -1.562 -0.100 -0.015 1.191 -0.836 -0.227 RESID 255 (Q): 0.087 -0.243 -0.424 0.921 0.276 0.555 RESID 256 (A): -1.063 0.220 0.777 -0.413 0.333 0.176 RESID 257 (L): -1.938 -0.097 -0.642 -0.231 -0.524 -0.210 RESID 258 (F): -2.296 0.182 -0.069 -1.225 -0.157 0.050 RESID 259 (F): 1.048 0.036 1.582 0.093 2.064 -0.619 RESID 260 (Q): 1.257 -0.473 0.142 1.584 0.923 0.117 RESID 261 (N): -1.726 0.234 -0.670 -2.247 0.384 -0.577 RESID 262 (S): 5.209 -0.031 ----- -2.272 0.043 0.012 RESID 263 (P): ----- -0.259 1.474 0.994 -1.037 ----- RESID 264 (T): 2.560 -0.229 1.243 0.125 -0.307 -0.015 RESID 265 (A): -1.035 -0.283 0.412 0.445 -1.357 0.099 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 118 Average Difference: -0.047 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 135 Average Difference: 0.012 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.500 ppm Count: 119 Average Difference: 0.242 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 127 Average Difference: -0.101 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 119 Average Difference: -0.024 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 118 Average Difference: -0.063 +/- 0.602 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.398 -0.026 RESID 139 (A): C 177.850 177.850 177.775 0.075 RESID 139 (A): CA 52.408 52.408 52.082 0.326 RESID 139 (A): CB 19.579 19.579 18.547 1.032 RESID 140 (M): N 120.049 120.049 123.829 -3.780 RESID 140 (M): HA 4.421 4.421 4.120 0.301 RESID 140 (M): C 176.756 176.756 175.512 1.244 RESID 140 (M): CA 56.070 56.070 55.517 0.553 RESID 140 (M): CB 32.650 32.650 31.161 1.489 RESID 140 (M): H 8.572 8.572 8.747 -0.175 RESID 141 (G): N 111.347 111.347 107.819 3.528 RESID 141 (G): C 173.854 173.854 174.085 -0.231 RESID 141 (G): CA 45.331 45.331 44.643 0.688 RESID 141 (G): H 8.515 8.515 8.289 0.227 RESID 142 (S): N 116.088 116.088 117.123 -1.035 RESID 142 (S): HA 4.741 4.741 4.636 0.105 RESID 142 (S): C 174.411 174.411 174.464 -0.053 RESID 142 (S): CA 58.188 58.188 58.110 0.078 RESID 142 (S): CB 64.751 64.751 63.943 0.808 RESID 142 (S): H 7.980 7.980 8.568 -0.588 RESID 143 (T): N 123.817 123.817 118.762 5.055 RESID 143 (T): HA 4.594 4.594 4.345 0.249 RESID 143 (T): C 171.685 171.685 174.475 -2.790 RESID 143 (T): CA 61.526 61.526 62.808 -1.282 RESID 143 (T): CB 69.918 69.918 68.932 0.986 RESID 143 (T): H 10.544 10.544 8.539 2.005 RESID 144 (N): N 121.522 121.522 126.077 -4.555 RESID 144 (N): HA 5.129 5.129 4.873 0.256 RESID 144 (N): C 174.936 174.936 174.084 0.852 RESID 144 (N): CA 51.150 51.150 52.167 -1.017 RESID 144 (N): CB 38.750 38.750 39.393 -0.643 RESID 144 (N): H 8.838 8.838 8.625 0.213 RESID 145 (V): N 124.198 124.198 119.747 4.451 RESID 145 (V): HA 4.600 4.600 4.779 -0.179 RESID 145 (V): C 175.930 175.930 175.256 0.674 RESID 145 (V): CA 62.186 62.186 61.234 0.952 RESID 145 (V): CB 34.662 34.662 34.834 -0.172 RESID 145 (V): H 9.008 9.008 8.837 0.171 RESID 146 (L): N 131.305 131.305 129.513 1.792 RESID 146 (L): HA 4.951 4.951 4.974 -0.023 RESID 146 (L): C 173.573 173.573 174.862 -1.289 RESID 146 (L): CA 53.505 53.505 53.772 -0.266 RESID 146 (L): CB 44.500 44.500 43.715 0.785 RESID 146 (L): H 8.785 8.785 9.127 -0.342 RESID 147 (I): N 127.623 127.623 128.430 -0.807 RESID 147 (I): HA 4.497 4.497 4.260 0.237 RESID 147 (I): C 174.228 174.228 174.744 -0.516 RESID 147 (I): CA 61.109 61.109 60.830 0.279 RESID 147 (I): CB 40.243 40.243 38.271 1.972 RESID 147 (I): H 8.198 8.198 9.045 -0.847 RESID 148 (I): N 128.919 128.919 129.444 -0.525 RESID 148 (I): HA 4.957 4.957 4.833 0.124 RESID 148 (I): C 174.672 174.672 174.575 0.097 RESID 148 (I): CA 59.822 59.822 60.480 -0.658 RESID 148 (I): CB 38.309 38.309 37.848 0.461 RESID 148 (I): H 9.375 9.375 9.056 0.319 RESID 149 (E): N 126.260 126.260 127.187 -0.927 RESID 149 (E): HA 4.196 4.196 4.651 -0.455 RESID 149 (E): C 173.474 173.474 174.666 -1.192 RESID 149 (E): CA 57.720 57.720 55.646 2.074 RESID 149 (E): CB 30.857 30.857 33.032 -2.175 RESID 149 (E): H 8.396 8.396 8.219 0.177 RESID 150 (D): N 124.627 124.627 126.356 -1.729 RESID 150 (D): HA 4.698 4.698 4.449 0.249 RESID 150 (D): C 175.705 175.705 176.910 -1.205 RESID 150 (D): CA 54.449 54.449 56.117 -1.668 RESID 150 (D): CB 42.112 42.112 41.563 0.549 RESID 150 (D): H 8.983 8.983 8.817 0.166 RESID 151 (E): N 127.248 127.248 120.233 7.015 RESID 151 (E): HA 4.805 4.805 4.495 0.310 RESID 151 (E): CA 54.820 54.820 54.882 -0.062 RESID 151 (E): CB 29.553 29.553 29.840 -0.287 RESID 151 (E): H 10.377 10.377 8.071 2.306 RESID 152 (P): HA 4.438 4.438 4.252 0.186 RESID 152 (P): C 178.672 178.672 178.116 0.556 RESID 152 (P): CA 65.091 65.091 65.646 -0.555 RESID 152 (P): CB 32.596 32.596 31.847 0.749 RESID 153 (L): N 116.564 116.564 116.281 0.283 RESID 153 (L): HA 4.163 4.163 4.077 0.086 RESID 153 (L): C 180.216 180.216 178.874 1.342 RESID 153 (L): CA 58.354 58.354 57.487 0.867 RESID 153 (L): CB 41.717 41.717 41.592 0.125 RESID 153 (L): H 8.896 8.896 7.933 0.963 RESID 154 (I): N 117.753 117.753 118.293 -0.540 RESID 154 (I): HA 4.078 4.078 3.907 0.171 RESID 154 (I): C 177.900 177.900 177.855 0.045 RESID 154 (I): CA 62.874 62.874 64.489 -1.615 RESID 154 (I): CB 36.800 36.800 37.957 -1.157 RESID 154 (I): H 7.110 7.110 7.454 -0.344 RESID 155 (S): N 115.948 115.948 116.573 -0.625 RESID 155 (S): HA 3.817 3.817 4.090 -0.273 RESID 155 (S): C 176.890 176.890 176.831 0.059 RESID 155 (S): CA 62.662 62.662 62.427 0.235 RESID 155 (S): CB 62.218 62.218 63.222 -1.004 RESID 155 (S): H 8.648 8.648 8.475 0.173 RESID 156 (M): N 118.403 118.403 119.438 -1.035 RESID 156 (M): HA 4.218 4.218 4.548 -0.330 RESID 156 (M): C 177.999 177.999 178.434 -0.435 RESID 156 (M): CA 59.139 59.139 58.696 0.443 RESID 156 (M): CB 33.131 33.131 32.636 0.495 RESID 156 (M): H 8.511 8.511 8.307 0.204 RESID 157 (Q): N 120.125 120.125 120.848 -0.723 RESID 157 (Q): HA 4.214 4.214 4.152 0.062 RESID 157 (Q): C 179.832 179.832 178.335 1.497 RESID 157 (Q): CA 59.096 59.096 58.792 0.304 RESID 157 (Q): CB 28.500 28.500 28.085 0.415 RESID 157 (Q): H 7.428 7.428 7.648 -0.220 RESID 158 (L): N 119.948 119.948 119.988 -0.040 RESID 158 (L): HA 4.010 4.010 3.898 0.112 RESID 158 (L): C 178.184 178.184 178.996 -0.812 RESID 158 (L): CA 57.949 57.949 57.928 0.021 RESID 158 (L): CB 42.155 42.155 41.465 0.690 RESID 158 (L): H 8.605 8.605 8.556 0.049 RESID 159 (E): N 121.338 121.338 119.807 1.531 RESID 159 (E): HA 3.649 3.649 3.868 -0.219 RESID 159 (E): C 178.262 178.262 178.957 -0.695 RESID 159 (E): CA 60.368 60.368 59.950 0.417 RESID 159 (E): CB 29.903 29.903 29.265 0.638 RESID 159 (E): H 8.958 8.958 8.477 0.481 RESID 160 (D): N 118.294 118.294 119.728 -1.434 RESID 160 (D): HA 4.345 4.345 4.401 -0.056 RESID 160 (D): C 179.444 179.444 178.784 0.660 RESID 160 (D): CA 57.459 57.459 57.186 0.273 RESID 160 (D): CB 40.550 40.550 40.976 -0.426 RESID 160 (D): H 8.141 8.141 8.065 0.076 RESID 161 (L): N 122.359 122.359 121.185 1.174 RESID 161 (L): HA 4.121 4.121 4.177 -0.056 RESID 161 (L): C 180.241 180.241 178.690 1.551 RESID 161 (L): CA 58.595 58.595 58.004 0.591 RESID 161 (L): CB 42.630 42.630 42.067 0.563 RESID 161 (L): H 8.103 8.103 7.963 0.140 RESID 162 (V): N 120.495 120.495 118.935 1.560 RESID 162 (V): HA 3.450 3.450 3.714 -0.264 RESID 162 (V): C 178.671 178.671 177.677 0.994 RESID 162 (V): CA 67.731 67.731 65.318 2.413 RESID 162 (V): CB 31.807 31.807 31.410 0.397 RESID 162 (V): H 8.832 8.832 8.494 0.338 RESID 163 (R): N 119.183 119.183 120.294 -1.111 RESID 163 (R): HA 4.525 4.525 4.466 0.059 RESID 163 (R): C 166.849 166.849 179.362 -12.513 RESID 163 (R): CA 59.766 59.766 59.310 0.456 RESID 163 (R): CB 30.068 30.068 29.784 0.284 RESID 163 (R): H 8.540 8.540 8.463 0.077 RESID 164 (S): N 118.241 118.241 116.565 1.676 RESID 164 (S): HA 4.327 4.327 4.293 0.034 RESID 164 (S): C 175.629 175.629 175.653 -0.024 RESID 164 (S): CA 61.533 61.533 61.117 0.416 RESID 164 (S): CB 62.569 62.569 62.994 -0.425 RESID 164 (S): H 8.370 8.370 7.996 0.374 RESID 165 (L): N 121.488 121.488 119.289 2.199 RESID 165 (L): HA 4.292 4.292 4.326 -0.034 RESID 165 (L): C 176.511 176.511 176.795 -0.284 RESID 165 (L): CA 54.762 54.762 55.136 -0.374 RESID 165 (L): CB 43.578 43.578 42.193 1.385 RESID 165 (L): H 7.284 7.284 7.364 -0.080 RESID 166 (G): N 106.004 106.004 105.287 0.717 RESID 166 (G): C 173.663 173.663 174.413 -0.750 RESID 166 (G): CA 44.759 44.759 45.168 -0.409 RESID 166 (G): H 7.894 7.894 7.829 0.065 RESID 167 (H): N 119.094 119.094 118.372 0.722 RESID 167 (H): HA 5.035 5.035 4.780 0.255 RESID 167 (H): C 174.072 174.072 174.116 -0.044 RESID 167 (H): CA 55.259 55.259 56.206 -0.947 RESID 167 (H): CB 32.622 32.622 31.920 0.702 RESID 167 (H): H 7.023 7.023 7.820 -0.797 RESID 168 (D): N 118.751 118.751 119.968 -1.217 RESID 168 (D): HA 5.031 5.031 4.950 0.081 RESID 168 (D): C 175.156 175.156 175.734 -0.578 RESID 168 (D): CA 52.554 52.554 53.126 -0.571 RESID 168 (D): CB 44.032 44.032 44.202 -0.170 RESID 168 (D): H 8.507 8.507 8.245 0.262 RESID 169 (I): N 120.694 120.694 120.589 0.105 RESID 169 (I): HA 4.634 4.634 4.393 0.241 RESID 169 (I): C 176.435 176.435 176.440 -0.005 RESID 169 (I): CA 58.223 58.223 59.720 -1.497 RESID 169 (I): CB 37.254 37.254 37.214 0.040 RESID 169 (I): H 8.907 8.907 8.524 0.383 RESID 170 (A): N 131.903 131.903 129.742 2.161 RESID 170 (A): HA 4.232 4.232 4.852 -0.620 RESID 170 (A): C 177.231 177.231 177.086 0.145 RESID 170 (A): CA 52.666 52.666 52.422 0.244 RESID 170 (A): CB 19.713 19.713 20.469 -0.756 RESID 170 (A): H 9.123 9.123 8.860 0.263 RESID 171 (G): N 102.879 102.879 103.580 -0.701 RESID 171 (G): C 170.564 170.564 171.498 -0.934 RESID 171 (G): CA 44.739 44.739 45.112 -0.373 RESID 171 (G): H 7.147 7.147 7.375 -0.228 RESID 172 (T): N 112.386 112.386 112.925 -0.539 RESID 172 (T): HA 5.365 5.365 5.450 -0.085 RESID 172 (T): C 173.404 173.404 173.584 -0.180 RESID 172 (T): CA 59.777 59.777 59.966 -0.189 RESID 172 (T): CB 70.548 70.548 71.044 -0.496 RESID 172 (T): H 8.192 8.192 8.280 -0.088 RESID 173 (A): N 124.898 124.898 127.161 -2.263 RESID 173 (A): HA 4.742 4.742 5.027 -0.285 RESID 173 (A): C 174.821 174.821 175.664 -0.843 RESID 173 (A): CA 50.742 50.742 50.424 0.318 RESID 173 (A): CB 22.414 22.414 21.674 0.740 RESID 173 (A): H 8.978 8.978 8.974 0.004 RESID 174 (A): N 120.742 120.742 124.373 -3.631 RESID 174 (A): HA 4.311 4.311 4.570 -0.259 RESID 174 (A): C 175.031 175.031 176.214 -1.183 RESID 174 (A): CA 51.389 51.389 53.717 -2.328 RESID 174 (A): CB 21.526 21.526 19.325 2.201 RESID 174 (A): H 8.696 8.696 9.560 -0.864 RESID 175 (T): N 103.075 103.075 105.808 -2.733 RESID 175 (T): HA 4.440 4.440 4.778 -0.338 RESID 175 (T): C 173.587 173.587 174.605 -1.018 RESID 175 (T): CA 59.317 59.317 59.224 0.093 RESID 175 (T): CB 73.424 73.424 71.855 1.569 RESID 175 (T): H 7.169 7.169 7.446 -0.277 RESID 176 (R): N 124.671 124.671 121.493 3.178 RESID 176 (R): HA 3.797 3.797 4.102 -0.305 RESID 176 (R): C 177.830 177.830 177.937 -0.107 RESID 176 (R): CA 59.852 59.852 59.987 -0.135 RESID 176 (R): CB 31.614 31.614 30.473 1.141 RESID 176 (R): H 8.790 8.790 8.356 0.434 RESID 177 (T): N 116.553 116.553 116.119 0.434 RESID 177 (T): HA 3.931 3.931 4.171 -0.240 RESID 177 (T): C 176.711 176.711 176.785 -0.074 RESID 177 (T): CA 66.718 66.718 66.157 0.561 RESID 177 (T): CB 68.840 68.840 68.318 0.522 RESID 177 (T): H 8.855 8.855 8.366 0.489 RESID 178 (Q): N 119.534 119.534 120.462 -0.928 RESID 178 (Q): HA 4.184 4.184 3.997 0.187 RESID 178 (Q): C 179.349 179.349 178.334 1.015 RESID 178 (Q): CA 58.844 58.844 58.892 -0.048 RESID 178 (Q): CB 28.925 28.925 28.488 0.437 RESID 178 (Q): H 7.977 7.977 7.808 0.169 RESID 179 (A): N 124.380 124.380 122.523 1.857 RESID 179 (A): HA 3.844 3.844 3.992 -0.148 RESID 179 (A): C 177.875 177.875 179.769 -1.894 RESID 179 (A): CA 55.636 55.636 55.219 0.417 RESID 179 (A): CB 17.738 17.738 18.020 -0.282 RESID 179 (A): H 8.059 8.059 7.706 0.353 RESID 180 (Q): N 117.680 117.680 118.250 -0.570 RESID 180 (Q): HA 3.967 3.967 3.911 0.056 RESID 180 (Q): C 179.868 179.868 179.018 0.850 RESID 180 (Q): CA 58.799 58.799 59.156 -0.357 RESID 180 (Q): CB 27.969 27.969 28.774 -0.805 RESID 180 (Q): H 7.906 7.906 8.403 -0.497 RESID 181 (E): N 119.073 119.073 120.088 -1.015 RESID 181 (E): HA 4.017 4.017 4.023 -0.006 RESID 181 (E): C 179.128 179.128 178.859 0.269 RESID 181 (E): CA 58.951 58.951 59.025 -0.074 RESID 181 (E): CB 29.706 29.706 29.491 0.215 RESID 181 (E): H 8.000 8.000 8.396 -0.396 RESID 182 (A): N 121.523 121.523 122.862 -1.339 RESID 182 (A): HA 4.178 4.178 4.018 0.160 RESID 182 (A): C 181.080 181.080 179.584 1.496 RESID 182 (A): CA 55.304 55.304 55.570 -0.266 RESID 182 (A): CB 18.519 18.519 18.607 -0.088 RESID 182 (A): H 8.129 8.129 8.142 -0.013 RESID 183 (V): N 115.121 115.121 113.883 1.238 RESID 183 (V): HA 4.338 4.338 4.662 -0.324 RESID 183 (V): C 176.212 176.212 177.302 -1.090 RESID 183 (V): CA 63.837 63.837 64.184 -0.347 RESID 183 (V): CB 31.623 31.623 31.822 -0.199 RESID 183 (V): H 7.878 7.878 7.820 0.058 RESID 184 (A): N 120.894 120.894 121.358 -0.464 RESID 184 (A): HA 4.192 4.192 4.165 0.027 RESID 184 (A): C 179.232 179.232 178.751 0.481 RESID 184 (A): CA 53.883 53.883 54.288 -0.404 RESID 184 (A): CB 18.519 18.519 18.964 -0.445 RESID 184 (A): H 7.390 7.390 7.775 -0.385 RESID 185 (K): N 116.551 116.551 117.008 -0.457 RESID 185 (K): HA 4.228 4.228 4.346 -0.118 RESID 185 (K): C 176.737 176.737 176.845 -0.108 RESID 185 (K): CA 57.988 57.988 57.566 0.421 RESID 185 (K): CB 33.779 33.779 33.909 -0.130 RESID 185 (K): H 7.263 7.263 7.806 -0.543 RESID 186 (E): N 119.167 119.167 119.639 -0.472 RESID 186 (E): HA 4.298 4.298 4.455 -0.157 RESID 186 (E): C 173.007 173.007 174.392 -1.385 RESID 186 (E): CA 55.551 55.551 55.350 0.201 RESID 186 (E): CB 32.828 32.828 32.868 -0.040 RESID 186 (E): H 7.798 7.798 8.463 -0.665 RESID 187 (K): N 126.758 126.758 127.066 -0.308 RESID 187 (K): HA 4.107 4.107 4.468 -0.361 RESID 187 (K): CA 54.033 54.033 53.313 0.720 RESID 187 (K): CB 32.495 32.495 32.435 0.060 RESID 187 (K): H 8.374 8.374 8.543 -0.169 RESID 188 (P): HA 4.513 4.513 4.596 -0.083 RESID 188 (P): C 175.011 175.011 176.349 -1.338 RESID 188 (P): CA 62.047 62.047 62.248 -0.201 RESID 188 (P): CB 32.894 32.894 32.949 -0.055 RESID 189 (G): N 106.410 106.410 106.942 -0.532 RESID 189 (G): C 172.966 172.966 173.250 -0.284 RESID 189 (G): CA 44.584 44.584 44.598 -0.014 RESID 189 (G): H 8.805 8.805 8.807 -0.002 RESID 190 (L): N 117.555 117.555 119.748 -2.193 RESID 190 (L): HA 4.451 4.451 4.902 -0.451 RESID 190 (L): C 173.638 173.638 173.879 -0.241 RESID 190 (L): CA 54.929 54.929 54.989 -0.059 RESID 190 (L): CB 44.702 44.702 45.767 -1.065 RESID 190 (L): H 7.198 7.198 7.374 -0.176 RESID 191 (V): N 126.262 126.262 123.250 3.012 RESID 191 (V): HA 4.893 4.893 4.810 0.083 RESID 191 (V): C 173.150 173.150 173.547 -0.397 RESID 191 (V): CA 60.780 60.780 61.172 -0.392 RESID 191 (V): CB 35.013 35.013 35.397 -0.383 RESID 191 (V): H 8.219 8.219 8.904 -0.685 RESID 192 (L): N 128.115 128.115 126.658 1.457 RESID 192 (L): HA 5.109 5.109 5.555 -0.446 RESID 192 (L): C 175.079 175.079 174.330 0.749 RESID 192 (L): CA 53.229 53.229 52.705 0.524 RESID 192 (L): CB 41.659 41.659 45.868 -4.209 RESID 192 (L): H 8.764 8.764 9.114 -0.350 RESID 193 (A): N 125.628 125.628 127.484 -1.856 RESID 193 (A): HA 5.128 5.128 5.291 -0.163 RESID 193 (A): C 174.921 174.921 175.124 -0.203 RESID 193 (A): CA 51.887 51.887 51.151 0.736 RESID 193 (A): CB 22.181 22.181 22.808 -0.627 RESID 193 (A): H 8.931 8.931 8.554 0.377 RESID 194 (D): N 124.084 124.084 119.796 4.288 RESID 194 (D): HA 5.387 5.387 5.370 0.017 RESID 194 (D): C 173.671 173.671 177.329 -3.658 RESID 194 (D): CA 52.041 52.041 52.160 -0.119 RESID 194 (D): CB 44.040 44.040 44.051 -0.011 RESID 194 (D): H 8.505 8.505 8.149 0.356 RESID 195 (I): N 117.147 117.147 119.606 -2.459 RESID 195 (I): HA 4.068 4.068 4.195 -0.127 RESID 195 (I): C 176.745 176.745 177.035 -0.290 RESID 195 (I): CA 65.553 65.553 61.813 3.740 RESID 195 (I): CB 39.109 39.109 38.454 0.655 RESID 195 (I): H 9.353 9.353 8.155 1.198 RESID 196 (Q): N 121.376 121.376 121.546 -0.170 RESID 196 (Q): HA 4.553 4.553 4.458 0.095 RESID 196 (Q): C 174.436 174.436 175.253 -0.817 RESID 196 (Q): CA 56.069 56.069 55.266 0.803 RESID 196 (Q): CB 28.371 28.371 29.124 -0.753 RESID 196 (Q): H 8.454 8.454 8.691 -0.237 RESID 197 (L): N 127.637 127.637 125.097 2.540 RESID 197 (L): HA 4.655 4.655 4.442 0.213 RESID 197 (L): C 180.172 180.172 176.887 3.285 RESID 197 (L): CA 54.928 54.928 53.693 1.235 RESID 197 (L): CB 38.236 38.236 43.204 -4.968 RESID 197 (L): H 7.751 7.751 8.149 -0.398 RESID 198 (A): N 119.033 119.033 122.827 -3.794 RESID 198 (A): HA 4.112 4.112 4.012 0.100 RESID 198 (A): C 178.275 178.275 178.445 -0.170 RESID 198 (A): CA 56.750 56.750 54.898 1.852 RESID 198 (A): CB 20.333 20.333 18.891 1.442 RESID 198 (A): H 7.753 7.753 8.705 -0.952 RESID 199 (D): N 113.794 113.794 117.220 -3.426 RESID 199 (D): HA 4.746 4.746 4.486 0.260 RESID 199 (D): C 177.074 177.074 177.334 -0.260 RESID 199 (D): CA 52.247 52.247 54.489 -2.242 RESID 199 (D): CB 40.258 40.258 41.273 -1.015 RESID 199 (D): H 8.590 8.590 8.331 0.259 RESID 200 (G): N 107.706 107.706 105.958 1.748 RESID 200 (G): C 174.375 174.375 174.161 0.214 RESID 200 (G): CA 45.253 45.253 45.047 0.206 RESID 200 (G): H 7.755 7.755 7.679 0.076 RESID 201 (S): N 115.397 115.397 114.843 0.554 RESID 201 (S): HA 4.333 4.333 4.491 -0.158 RESID 201 (S): C 172.199 172.199 173.478 -1.279 RESID 201 (S): CA 58.962 58.962 57.627 1.335 RESID 201 (S): CB 64.008 64.008 64.581 -0.573 RESID 201 (S): H 7.837 7.837 7.857 -0.020 RESID 202 (S): N 111.618 111.618 115.666 -4.048 RESID 202 (S): HA 5.530 5.530 5.425 0.105 RESID 202 (S): C 177.991 177.991 176.350 1.641 RESID 202 (S): CA 54.380 54.380 56.625 -2.245 RESID 202 (S): CB 64.986 64.986 64.957 0.029 RESID 202 (S): H 8.845 8.845 8.420 0.425 RESID 203 (G): N 118.568 118.568 114.683 3.885 RESID 203 (G): C 176.129 176.129 175.915 0.214 RESID 203 (G): CA 46.211 46.211 46.901 -0.691 RESID 203 (G): H 11.030 11.030 8.892 2.138 RESID 204 (I): N 119.896 119.896 121.361 -1.465 RESID 204 (I): HA 3.749 3.749 3.921 -0.172 RESID 204 (I): C 177.985 177.985 177.141 0.844 RESID 204 (I): CA 66.116 66.116 65.224 0.892 RESID 204 (I): CB 38.216 38.216 37.576 0.640 RESID 204 (I): H 8.056 8.056 7.453 0.603 RESID 205 (D): N 119.187 119.187 119.896 -0.709 RESID 205 (D): HA 4.386 4.386 4.310 0.076 RESID 205 (D): C 177.677 177.677 178.291 -0.614 RESID 205 (D): CA 57.136 57.136 58.416 -1.280 RESID 205 (D): CB 39.672 39.672 40.050 -0.378 RESID 205 (D): H 6.743 6.743 8.302 -1.559 RESID 206 (A): N 119.203 119.203 122.431 -3.228 RESID 206 (A): HA 4.390 4.390 4.033 0.357 RESID 206 (A): C 179.159 179.159 179.408 -0.249 RESID 206 (A): CA 54.400 54.400 55.212 -0.811 RESID 206 (A): CB 18.530 18.530 18.585 -0.056 RESID 206 (A): H 8.046 8.046 7.621 0.425 RESID 207 (V): N 117.439 117.439 119.110 -1.671 RESID 207 (V): HA 3.448 3.448 3.456 -0.008 RESID 207 (V): C 177.561 177.561 178.232 -0.671 RESID 207 (V): CA 67.581 67.581 67.165 0.416 RESID 207 (V): CB 31.701 31.701 31.758 -0.057 RESID 207 (V): H 8.143 8.143 8.305 -0.162 RESID 208 (E): N 121.267 121.267 119.030 2.237 RESID 208 (E): HA 3.960 3.960 3.945 0.015 RESID 208 (E): C 180.253 180.253 178.948 1.305 RESID 208 (E): CA 60.142 60.142 59.572 0.570 RESID 208 (E): CB 28.984 28.984 29.231 -0.247 RESID 208 (E): H 8.269 8.269 8.588 -0.319 RESID 209 (D): N 120.452 120.452 120.294 0.158 RESID 209 (D): HA 4.225 4.225 4.350 -0.125 RESID 209 (D): C 179.720 179.720 178.330 1.390 RESID 209 (D): CA 57.255 57.255 57.153 0.102 RESID 209 (D): CB 40.434 40.434 40.839 -0.405 RESID 209 (D): H 8.406 8.406 7.928 0.478 RESID 210 (I): N 122.144 122.144 119.676 2.468 RESID 210 (I): HA 3.484 3.484 3.497 -0.013 RESID 210 (I): C 177.600 177.600 178.025 -0.425 RESID 210 (I): CA 66.071 66.071 64.668 1.403 RESID 210 (I): CB 38.759 38.759 38.117 0.641 RESID 210 (I): H 7.691 7.691 7.704 -0.013 RESID 211 (L): N 119.458 119.458 117.834 1.624 RESID 211 (L): HA 4.912 4.912 4.422 0.490 RESID 211 (L): C 174.437 174.437 178.812 -4.375 RESID 211 (L): CA 56.148 56.148 56.513 -0.365 RESID 211 (L): CB 41.300 41.300 41.579 -0.279 RESID 211 (L): H 8.921 8.921 8.425 0.496 RESID 212 (G): N 104.269 104.269 104.887 -0.618 RESID 212 (G): C 174.184 174.184 174.533 -0.349 RESID 212 (G): CA 45.883 45.883 45.904 -0.021 RESID 212 (G): H 7.728 7.728 7.845 -0.117 RESID 213 (Q): N 118.283 118.283 118.753 -0.470 RESID 213 (Q): HA 4.262 4.262 4.336 -0.074 RESID 213 (Q): C 175.443 175.443 175.809 -0.366 RESID 213 (Q): CA 56.735 56.735 56.420 0.315 RESID 213 (Q): CB 31.736 31.736 30.117 1.619 RESID 213 (Q): H 7.829 7.829 7.739 0.090 RESID 214 (F): N 117.348 117.348 119.080 -1.732 RESID 214 (F): HA 4.784 4.784 4.848 -0.064 RESID 214 (F): C 172.379 172.379 175.228 -2.849 RESID 214 (F): CA 55.637 55.637 55.702 -0.065 RESID 214 (F): CB 41.110 41.110 40.361 0.749 RESID 214 (F): H 8.333 8.333 7.933 0.400 RESID 215 (D): N 118.416 118.416 118.564 -0.148 RESID 215 (D): HA 4.744 4.744 4.829 -0.085 RESID 215 (D): C 175.595 175.595 174.597 0.998 RESID 215 (D): CA 54.144 54.144 53.308 0.836 RESID 215 (D): CB 41.347 41.347 40.805 0.542 RESID 215 (D): H 8.277 8.277 8.755 -0.478 RESID 216 (V): N 121.240 121.240 122.044 -0.804 RESID 216 (V): HA 4.724 4.724 4.309 0.415 RESID 216 (V): CA 57.710 57.710 58.971 -1.261 RESID 216 (V): CB 34.908 34.908 33.320 1.588 RESID 216 (V): H 6.952 6.952 7.949 -0.997 RESID 217 (P): HA 4.573 4.573 4.565 0.008 RESID 217 (P): C 175.090 175.090 174.961 0.129 RESID 217 (P): CA 62.826 62.826 62.614 0.212 RESID 217 (P): CB 31.918 31.918 32.331 -0.413 RESID 218 (V): N 120.582 120.582 122.225 -1.643 RESID 218 (V): HA 4.817 4.817 4.661 0.156 RESID 218 (V): C 174.878 174.878 175.683 -0.805 RESID 218 (V): CA 59.860 59.860 61.279 -1.419 RESID 218 (V): CB 35.950 35.950 34.706 1.244 RESID 218 (V): H 8.107 8.107 8.410 -0.303 RESID 219 (I): N 125.822 125.822 125.548 0.274 RESID 219 (I): HA 4.440 4.440 4.583 -0.143 RESID 219 (I): C 175.690 175.690 174.451 1.239 RESID 219 (I): CA 59.507 59.507 60.141 -0.634 RESID 219 (I): CB 40.480 40.480 40.723 -0.243 RESID 219 (I): H 8.845 8.845 8.973 -0.128 RESID 220 (F): N 126.126 126.126 126.435 -0.309 RESID 220 (F): HA 5.320 5.320 5.247 0.073 RESID 220 (F): C 175.260 175.260 175.079 0.181 RESID 220 (F): CA 58.438 58.438 56.498 1.940 RESID 220 (F): CB 41.983 41.983 40.784 1.199 RESID 220 (F): H 8.103 8.103 9.351 -1.248 RESID 221 (I): N 124.840 124.840 126.515 -1.675 RESID 221 (I): HA 5.361 5.361 5.326 0.035 RESID 221 (I): C 175.464 175.464 175.313 0.151 RESID 221 (I): CA 60.751 60.751 60.346 0.405 RESID 221 (I): CB 37.966 37.966 39.015 -1.049 RESID 221 (I): H 8.420 8.420 8.503 -0.083 RESID 222 (T): N 115.843 115.843 121.255 -5.412 RESID 222 (T): HA 5.722 5.722 5.249 0.473 RESID 222 (T): C 172.587 172.587 173.190 -0.603 RESID 222 (T): CA 58.885 58.885 60.485 -1.600 RESID 222 (T): CB 69.908 69.908 72.069 -2.161 RESID 222 (T): H 8.005 8.005 8.836 -0.831 RESID 223 (A): N 131.836 131.836 126.752 5.084 RESID 223 (A): HA 4.498 4.498 4.426 0.072 RESID 223 (A): C 176.059 176.059 175.975 0.084 RESID 223 (A): CA 52.033 52.033 51.484 0.549 RESID 223 (A): CB 19.680 19.680 19.201 0.479 RESID 223 (A): H 9.495 9.495 8.547 0.948 RESID 224 (Y): N 119.898 119.898 117.707 2.191 RESID 224 (Y): HA 5.250 5.250 4.856 0.394 RESID 224 (Y): CA 55.300 55.300 54.751 0.549 RESID 224 (Y): CB 38.830 38.830 37.440 1.390 RESID 224 (Y): H 9.707 9.707 7.282 2.425 RESID 225 (P): HA 3.880 3.880 4.204 -0.324 RESID 225 (P): C 177.772 177.772 178.267 -0.495 RESID 225 (P): CA 65.160 65.160 65.511 -0.351 RESID 225 (P): CB 32.014 32.014 31.669 0.345 RESID 226 (E): N 119.771 119.771 117.458 2.313 RESID 226 (E): HA 4.102 4.102 4.095 0.007 RESID 226 (E): C 178.637 178.637 178.640 -0.003 RESID 226 (E): CA 59.149 59.149 59.045 0.104 RESID 226 (E): CB 27.440 27.440 28.332 -0.892 RESID 226 (E): H 10.146 10.146 8.757 1.389 RESID 227 (R): N 119.678 119.678 120.602 -0.924 RESID 227 (R): HA 4.096 4.096 4.177 -0.081 RESID 227 (R): C 176.804 176.804 178.619 -1.815 RESID 227 (R): CA 58.118 58.118 57.824 0.294 RESID 227 (R): CB 30.062 30.062 29.913 0.148 RESID 227 (R): H 7.952 7.952 7.608 0.344 RESID 228 (L): N 116.682 116.682 119.000 -2.318 RESID 228 (L): HA 4.133 4.133 4.099 0.034 RESID 228 (L): C 177.198 177.198 177.109 0.089 RESID 228 (L): CA 55.209 55.209 56.452 -1.243 RESID 228 (L): CB 43.142 43.142 42.117 1.025 RESID 228 (L): H 7.633 7.633 7.422 0.211 RESID 229 (L): N 120.432 120.432 113.066 7.366 RESID 229 (L): HA 4.552 4.552 4.399 0.153 RESID 229 (L): C 176.861 176.861 177.021 -0.160 RESID 229 (L): CA 54.065 54.065 54.487 -0.422 RESID 229 (L): CB 41.061 41.061 42.081 -1.020 RESID 229 (L): H 7.299 7.299 7.134 0.165 RESID 230 (T): N 111.061 111.061 109.055 2.006 RESID 230 (T): HA 4.320 4.320 4.490 -0.170 RESID 230 (T): C 175.564 175.564 175.639 -0.075 RESID 230 (T): CA 61.865 61.865 61.198 0.667 RESID 230 (T): CB 69.888 69.888 69.998 -0.110 RESID 230 (T): H 7.474 7.474 7.275 0.199 RESID 231 (G): N 110.256 110.256 109.438 0.818 RESID 231 (G): C 174.123 174.123 174.481 -0.358 RESID 231 (G): CA 45.731 45.731 44.478 1.253 RESID 231 (G): H 8.595 8.595 7.762 0.833 RESID 232 (D): N 118.907 118.907 116.143 2.764 RESID 232 (D): HA 4.557 4.557 4.309 0.248 RESID 232 (D): C 175.125 175.125 174.942 0.183 RESID 232 (D): CA 54.330 54.330 55.782 -1.452 RESID 232 (D): CB 40.764 40.764 39.833 0.931 RESID 232 (D): H 8.237 8.237 8.322 -0.085 RESID 233 (R): N 118.957 118.957 117.740 1.217 RESID 233 (R): HA 4.665 4.665 4.835 -0.170 RESID 233 (R): CA 53.839 53.839 53.777 0.062 RESID 233 (R): CB 30.931 30.931 30.225 0.706 RESID 233 (R): H 7.531 7.531 7.945 -0.414 RESID 234 (P): HA 4.390 4.390 4.529 -0.139 RESID 234 (P): C 176.481 176.481 176.253 0.228 RESID 234 (P): CA 62.730 62.730 62.766 -0.035 RESID 234 (P): CB 32.092 32.092 31.953 0.139 RESID 235 (E): N 123.188 123.188 123.295 -0.107 RESID 235 (E): HA 4.220 4.220 4.504 -0.284 RESID 235 (E): CA 55.405 55.405 54.286 1.119 RESID 235 (E): CB 28.910 28.910 29.629 -0.719 RESID 235 (E): H 8.640 8.640 8.352 0.288 RESID 236 (P): HA 4.573 4.573 4.596 -0.023 RESID 236 (P): C 176.313 176.313 177.362 -1.049 RESID 236 (P): CA 62.515 62.515 62.771 -0.256 RESID 236 (P): CB 31.870 31.870 32.403 -0.533 RESID 237 (T): N 118.410 118.410 117.648 0.762 RESID 237 (T): HA 3.808 3.808 4.232 -0.424 RESID 237 (T): C 174.155 174.155 174.388 -0.233 RESID 237 (T): CA 65.241 65.241 65.104 0.137 RESID 237 (T): CB 69.379 69.379 69.046 0.333 RESID 237 (T): H 8.094 8.094 8.697 -0.603 RESID 238 (Y): N 118.020 118.020 119.441 -1.421 RESID 238 (Y): HA 4.978 4.978 4.842 0.136 RESID 238 (Y): C 173.745 173.745 173.443 0.302 RESID 238 (Y): CA 56.602 56.602 56.296 0.306 RESID 238 (Y): CB 41.128 41.128 39.062 2.066 RESID 238 (Y): H 8.397 8.397 8.096 0.301 RESID 239 (L): N 127.038 127.038 126.187 0.851 RESID 239 (L): HA 5.220 5.220 5.536 -0.316 RESID 239 (L): C 174.452 174.452 175.249 -0.797 RESID 239 (L): CA 54.395 54.395 53.930 0.465 RESID 239 (L): CB 45.258 45.258 45.133 0.125 RESID 239 (L): H 8.665 8.665 8.671 -0.006 RESID 240 (V): N 129.938 129.938 127.684 2.254 RESID 240 (V): HA 4.335 4.335 4.534 -0.199 RESID 240 (V): C 174.425 174.425 175.107 -0.682 RESID 240 (V): CA 61.176 61.176 61.119 0.057 RESID 240 (V): CB 34.295 34.295 34.381 -0.086 RESID 240 (V): H 9.692 9.692 9.361 0.331 RESID 241 (T): N 116.880 116.880 119.320 -2.440 RESID 241 (T): HA 5.040 5.040 5.285 -0.245 RESID 241 (T): C 175.085 175.085 174.595 0.490 RESID 241 (T): CA 60.680 60.680 60.522 0.159 RESID 241 (T): CB 69.481 69.481 70.126 -0.645 RESID 241 (T): H 8.116 8.116 8.505 -0.389 RESID 242 (K): N 120.868 120.868 123.677 -2.809 RESID 242 (K): HA 4.419 4.419 4.870 -0.451 RESID 242 (K): CA 53.910 53.910 54.150 -0.240 RESID 242 (K): CB 34.800 34.800 32.882 1.918 RESID 242 (K): H 7.388 7.388 8.076 -0.688 RESID 243 (P): HA 4.435 4.435 4.260 0.175 RESID 243 (P): C 175.886 175.886 175.545 0.341 RESID 243 (P): CA 62.162 62.162 62.633 -0.471 RESID 243 (P): CB 34.322 34.322 32.008 2.314 RESID 244 (F): N 118.983 118.983 119.684 -0.701 RESID 244 (F): HA 5.286 5.286 4.997 0.289 RESID 244 (F): C 175.356 175.356 175.683 -0.327 RESID 244 (F): CA 54.426 54.426 55.921 -1.495 RESID 244 (F): CB 41.931 41.931 40.711 1.220 RESID 244 (F): H 7.917 7.917 7.413 0.504 RESID 245 (Q): N 119.327 119.327 120.732 -1.405 RESID 245 (Q): HA 4.720 4.720 4.553 0.167 RESID 245 (Q): C 177.795 177.795 176.440 1.355 RESID 245 (Q): CA 53.735 53.735 54.791 -1.056 RESID 245 (Q): CB 30.130 30.130 30.646 -0.516 RESID 245 (Q): H 8.875 8.875 8.555 0.320 RESID 246 (E): N 125.553 125.553 125.587 -0.034 RESID 246 (E): HA 3.825 3.825 4.102 -0.277 RESID 246 (E): C 178.576 178.576 178.336 0.240 RESID 246 (E): CA 61.236 61.236 60.337 0.899 RESID 246 (E): CB 29.500 29.500 29.176 0.324 RESID 246 (E): H 9.501 9.501 9.289 0.212 RESID 247 (S): N 113.406 113.406 115.769 -2.363 RESID 247 (S): HA 4.050 4.050 4.276 -0.226 RESID 247 (S): C 176.709 176.709 176.646 0.063 RESID 247 (S): CA 61.710 61.710 62.378 -0.668 RESID 247 (S): CB 61.442 61.442 62.699 -1.257 RESID 247 (S): H 8.873 8.873 8.382 0.491 RESID 248 (T): N 119.319 119.319 119.714 -0.395 RESID 248 (T): HA 4.090 4.090 4.005 0.085 RESID 248 (T): C 177.370 177.370 176.671 0.699 RESID 248 (T): CA 65.590 65.590 66.575 -0.985 RESID 248 (T): CB 68.582 68.582 68.526 0.056 RESID 248 (T): H 7.352 7.352 8.106 -0.754 RESID 249 (V): N 123.167 123.167 122.298 0.869 RESID 249 (V): HA 3.266 3.266 3.478 -0.212 RESID 249 (V): C 176.866 176.866 177.561 -0.695 RESID 249 (V): CA 67.641 67.641 67.185 0.456 RESID 249 (V): CB 31.290 31.290 31.333 -0.043 RESID 249 (V): H 7.469 7.469 8.379 -0.910 RESID 250 (R): N 118.374 118.374 118.783 -0.409 RESID 250 (R): HA 3.759 3.759 3.938 -0.179 RESID 250 (R): C 178.607 178.607 178.966 -0.359 RESID 250 (R): CA 61.175 61.175 60.047 1.128 RESID 250 (R): CB 30.753 30.753 29.972 0.781 RESID 250 (R): H 8.446 8.446 8.416 0.030 RESID 251 (T): N 114.355 114.355 116.202 -1.847 RESID 251 (T): HA 3.950 3.950 3.985 -0.035 RESID 251 (T): C 176.339 176.339 176.819 -0.480 RESID 251 (T): CA 66.234 66.234 66.701 -0.467 RESID 251 (T): CB 68.930 68.930 68.618 0.312 RESID 251 (T): H 8.340 8.340 8.605 -0.265 RESID 252 (T): N 119.251 119.251 118.836 0.415 RESID 252 (T): HA 3.940 3.940 4.160 -0.220 RESID 252 (T): C 175.333 175.333 176.195 -0.862 RESID 252 (T): CA 67.744 67.744 66.962 0.782 RESID 252 (T): CB 67.891 67.891 68.517 -0.626 RESID 252 (T): H 7.935 7.935 7.860 0.075 RESID 253 (I): N 121.428 121.428 122.650 -1.222 RESID 253 (I): HA 3.211 3.211 3.449 -0.238 RESID 253 (I): C 176.478 176.478 177.485 -1.007 RESID 253 (I): CA 66.695 66.695 65.701 0.994 RESID 253 (I): CB 37.696 37.696 37.531 0.165 RESID 253 (I): H 8.262 8.262 8.478 -0.216 RESID 254 (S): N 112.268 112.268 113.836 -1.568 RESID 254 (S): HA 4.004 4.004 4.132 -0.128 RESID 254 (S): C 176.881 176.881 176.671 0.210 RESID 254 (S): CA 62.729 62.729 61.305 1.424 RESID 254 (S): CB 62.224 62.224 63.055 -0.831 RESID 254 (S): H 7.541 7.541 8.164 -0.623 RESID 255 (Q): N 120.823 120.823 120.057 0.766 RESID 255 (Q): HA 4.032 4.032 4.348 -0.316 RESID 255 (Q): C 177.840 177.840 178.225 -0.385 RESID 255 (Q): CA 58.907 58.907 58.532 0.375 RESID 255 (Q): CB 28.839 28.839 28.648 0.191 RESID 255 (Q): H 8.006 8.006 7.681 0.325 RESID 256 (A): N 121.072 121.072 122.951 -1.879 RESID 256 (A): HA 3.977 3.977 3.940 0.037 RESID 256 (A): C 179.612 179.612 178.986 0.626 RESID 256 (A): CA 54.335 54.335 54.537 -0.202 RESID 256 (A): CB 18.375 18.375 18.005 0.370 RESID 256 (A): H 8.134 8.134 8.095 0.039 RESID 257 (L): N 113.604 113.604 115.405 -1.801 RESID 257 (L): HA 4.238 4.238 4.212 0.026 RESID 257 (L): C 177.969 177.969 178.609 -0.640 RESID 257 (L): CA 55.244 55.244 55.943 -0.699 RESID 257 (L): CB 41.765 41.765 41.952 -0.187 RESID 257 (L): H 7.543 7.543 7.499 0.044 RESID 258 (F): N 120.976 120.976 120.827 0.149 RESID 258 (F): HA 4.353 4.353 4.204 0.149 RESID 258 (F): C 176.674 176.674 175.975 0.699 RESID 258 (F): CA 59.971 59.971 61.063 -1.092 RESID 258 (F): CB 39.406 39.406 40.813 -1.407 RESID 258 (F): H 7.811 7.811 7.440 0.371 RESID 259 (F): N 118.973 118.973 117.868 1.105 RESID 259 (F): HA 4.447 4.447 4.768 -0.321 RESID 259 (F): C 175.922 175.922 175.487 0.435 RESID 259 (F): CA 58.741 58.741 56.856 1.885 RESID 259 (F): CB 39.051 39.051 36.996 2.055 RESID 259 (F): H 8.063 8.063 8.818 -0.755 RESID 260 (Q): N 120.280 120.280 122.427 -2.147 RESID 260 (Q): HA 4.200 4.200 4.304 -0.104 RESID 260 (Q): C 175.597 175.597 175.668 -0.071 RESID 260 (Q): CA 56.408 56.408 57.683 -1.275 RESID 260 (Q): CB 29.460 29.460 29.434 0.026 RESID 260 (Q): H 7.779 7.779 8.039 -0.260 RESID 261 (N): N 118.743 118.743 116.199 2.544 RESID 261 (N): HA 4.710 4.710 4.859 -0.149 RESID 261 (N): C 174.821 174.821 174.356 0.465 RESID 261 (N): CA 53.285 53.285 53.453 -0.168 RESID 261 (N): CB 39.375 39.375 38.444 0.931 RESID 261 (N): H 8.145 8.145 8.275 -0.130 RESID 262 (S): N 117.080 117.080 119.560 -2.480 RESID 262 (S): HA 4.700 4.700 4.551 0.149 RESID 262 (S): CA 56.504 56.504 58.884 -2.380 RESID 262 (S): CB 63.352 63.352 63.375 -0.023 RESID 262 (S): H 8.115 8.115 8.438 -0.323 RESID 263 (P): HA 4.486 4.486 4.671 -0.185 RESID 263 (P): C 177.114 177.114 175.560 1.554 RESID 263 (P): CA 63.435 63.435 62.718 0.717 RESID 263 (P): CB 32.326 32.326 32.632 -0.306 RESID 264 (T): N 113.992 113.992 114.262 -0.270 RESID 264 (T): HA 4.308 4.308 4.161 0.147 RESID 264 (T): C 174.137 174.137 173.467 0.670 RESID 264 (T): CA 61.855 61.855 61.696 0.159 RESID 264 (T): CB 69.866 69.866 70.499 -0.633 RESID 264 (T): H 8.133 8.133 7.904 0.229 RESID 265 (A): N 127.501 127.501 129.403 -1.902 RESID 265 (A): HA 4.411 4.411 4.029 0.382 RESID 265 (A): C 176.579 176.579 177.049 -0.470 RESID 265 (A): CA 52.571 52.571 52.600 -0.029 RESID 265 (A): CB 19.452 19.452 17.091 2.361 RESID 265 (A): H 8.221 8.221 8.724 -0.503 N HA C CA CB H RESID 140 (M): -3.780 0.301 1.244 0.553 1.489 -0.175 RESID 141 (G): 3.528 ----- -0.231 0.688 ----- 0.227 RESID 142 (S): -1.035 0.105 -0.053 0.078 0.808 -0.588 RESID 143 (T): 5.055 0.249 -2.790 -1.282 0.986 2.005 RESID 144 (N): -4.555 0.256 0.852 -1.017 -0.643 0.213 RESID 145 (V): 4.451 -0.179 0.674 0.952 -0.172 0.171 RESID 146 (L): 1.792 -0.023 -1.289 -0.266 0.785 -0.342 RESID 147 (I): -0.807 0.237 -0.516 0.279 1.972 -0.847 RESID 148 (I): -0.525 0.124 0.097 -0.658 0.461 0.319 RESID 149 (E): -0.927 -0.455 -1.192 2.074 -2.175 0.177 RESID 150 (D): -1.729 0.249 -1.205 -1.668 0.549 0.166 RESID 151 (E): 7.015 0.310 ----- -0.062 -0.287 2.306 RESID 152 (P): ----- 0.186 0.556 -0.555 0.749 ----- RESID 153 (L): 0.283 0.086 1.342 0.867 0.125 0.963 RESID 154 (I): -0.540 0.171 0.045 -1.615 -1.157 -0.344 RESID 155 (S): -0.625 -0.273 0.059 0.235 -1.004 0.173 RESID 156 (M): -1.035 -0.330 -0.435 0.443 0.495 0.204 RESID 157 (Q): -0.723 0.062 1.497 0.304 0.415 -0.220 RESID 158 (L): -0.040 0.112 -0.812 0.021 0.690 0.049 RESID 159 (E): 1.531 -0.219 -0.695 0.417 0.638 0.481 RESID 160 (D): -1.434 -0.056 0.660 0.273 -0.426 0.076 RESID 161 (L): 1.174 -0.056 1.551 0.591 0.563 0.140 RESID 162 (V): 1.560 -0.264 0.994 2.413 0.397 0.338 RESID 163 (R): -1.111 0.059 -12.513 0.456 0.284 0.077 RESID 164 (S): 1.676 0.034 -0.024 0.416 -0.425 0.374 RESID 165 (L): 2.199 -0.034 -0.284 -0.374 1.385 -0.080 RESID 166 (G): 0.717 ----- -0.750 -0.409 ----- 0.065 RESID 167 (H): 0.722 0.255 -0.044 -0.947 0.702 -0.797 RESID 168 (D): -1.217 0.081 -0.578 -0.571 -0.170 0.262 RESID 169 (I): 0.105 0.241 -0.005 -1.497 0.040 0.383 RESID 170 (A): 2.161 -0.620 0.145 0.244 -0.756 0.263 RESID 171 (G): -0.701 ----- -0.934 -0.373 ----- -0.228 RESID 172 (T): -0.539 -0.085 -0.180 -0.189 -0.496 -0.088 RESID 173 (A): -2.263 -0.285 -0.843 0.318 0.740 0.004 RESID 174 (A): -3.631 -0.259 -1.183 -2.328 2.201 -0.864 RESID 175 (T): -2.733 -0.338 -1.018 0.093 1.569 -0.277 RESID 176 (R): 3.178 -0.305 -0.107 -0.135 1.141 0.434 RESID 177 (T): 0.434 -0.240 -0.074 0.561 0.522 0.489 RESID 178 (Q): -0.928 0.187 1.015 -0.048 0.437 0.169 RESID 179 (A): 1.857 -0.148 -1.894 0.417 -0.282 0.353 RESID 180 (Q): -0.570 0.056 0.850 -0.357 -0.805 -0.497 RESID 181 (E): -1.015 -0.006 0.269 -0.074 0.215 -0.396 RESID 182 (A): -1.339 0.160 1.496 -0.266 -0.088 -0.013 RESID 183 (V): 1.238 -0.324 -1.090 -0.347 -0.199 0.058 RESID 184 (A): -0.464 0.027 0.481 -0.404 -0.445 -0.385 RESID 185 (K): -0.457 -0.118 -0.108 0.421 -0.130 -0.543 RESID 186 (E): -0.472 -0.157 -1.385 0.201 -0.040 -0.665 RESID 187 (K): -0.308 -0.361 ----- 0.720 0.060 -0.169 RESID 188 (P): ----- -0.083 -1.338 -0.201 -0.055 ----- RESID 189 (G): -0.532 ----- -0.284 -0.014 ----- -0.002 RESID 190 (L): -2.193 -0.451 -0.241 -0.059 -1.065 -0.176 RESID 191 (V): 3.012 0.083 -0.397 -0.392 -0.383 -0.685 RESID 192 (L): 1.457 -0.446 0.749 0.524 -4.209 -0.350 RESID 193 (A): -1.856 -0.163 -0.203 0.736 -0.627 0.377 RESID 194 (D): 4.288 0.017 -3.658 -0.119 -0.011 0.356 RESID 195 (I): -2.459 -0.127 -0.290 3.740 0.655 1.198 RESID 196 (Q): -0.170 0.095 -0.817 0.803 -0.753 -0.237 RESID 197 (L): 2.540 0.213 3.285 1.235 -4.968 -0.398 RESID 198 (A): -3.794 0.100 -0.170 1.852 1.442 -0.952 RESID 199 (D): -3.426 0.260 -0.260 -2.242 -1.015 0.259 RESID 200 (G): 1.748 ----- 0.214 0.206 ----- 0.076 RESID 201 (S): 0.554 -0.158 -1.279 1.335 -0.573 -0.020 RESID 202 (S): -4.048 0.105 1.641 -2.245 0.029 0.425 RESID 203 (G): 3.885 ----- 0.214 -0.691 ----- 2.138 RESID 204 (I): -1.465 -0.172 0.844 0.892 0.640 0.603 RESID 205 (D): -0.709 0.076 -0.614 -1.280 -0.378 -1.559 RESID 206 (A): -3.228 0.357 -0.249 -0.811 -0.056 0.425 RESID 207 (V): -1.671 -0.008 -0.671 0.416 -0.057 -0.162 RESID 208 (E): 2.237 0.015 1.305 0.570 -0.247 -0.319 RESID 209 (D): 0.158 -0.125 1.390 0.102 -0.405 0.478 RESID 210 (I): 2.468 -0.013 -0.425 1.403 0.641 -0.013 RESID 211 (L): 1.624 0.490 -4.375 -0.365 -0.279 0.496 RESID 212 (G): -0.618 ----- -0.349 -0.021 ----- -0.117 RESID 213 (Q): -0.470 -0.074 -0.366 0.315 1.619 0.090 RESID 214 (F): -1.732 -0.064 -2.849 -0.065 0.749 0.400 RESID 215 (D): -0.148 -0.085 0.998 0.836 0.542 -0.478 RESID 216 (V): -0.804 0.415 ----- -1.261 1.588 -0.997 RESID 217 (P): ----- 0.008 0.129 0.212 -0.413 ----- RESID 218 (V): -1.643 0.156 -0.805 -1.419 1.244 -0.303 RESID 219 (I): 0.274 -0.143 1.239 -0.634 -0.243 -0.128 RESID 220 (F): -0.309 0.073 0.181 1.940 1.199 -1.248 RESID 221 (I): -1.675 0.035 0.151 0.405 -1.049 -0.083 RESID 222 (T): -5.412 0.473 -0.603 -1.600 -2.161 -0.831 RESID 223 (A): 5.084 0.072 0.084 0.549 0.479 0.948 RESID 224 (Y): 2.191 0.394 ----- 0.549 1.390 2.425 RESID 225 (P): ----- -0.324 -0.495 -0.351 0.345 ----- RESID 226 (E): 2.313 0.007 -0.003 0.104 -0.892 1.389 RESID 227 (R): -0.924 -0.081 -1.815 0.294 0.148 0.344 RESID 228 (L): -2.318 0.034 0.089 -1.243 1.025 0.211 RESID 229 (L): 7.366 0.153 -0.160 -0.422 -1.020 0.165 RESID 230 (T): 2.006 -0.170 -0.075 0.667 -0.110 0.199 RESID 231 (G): 0.818 ----- -0.358 1.253 ----- 0.833 RESID 232 (D): 2.764 0.248 0.183 -1.452 0.931 -0.085 RESID 233 (R): 1.217 -0.170 ----- 0.062 0.706 -0.414 RESID 234 (P): ----- -0.139 0.228 -0.035 0.139 ----- RESID 235 (E): -0.107 -0.284 ----- 1.119 -0.719 0.288 RESID 236 (P): ----- -0.023 -1.049 -0.256 -0.533 ----- RESID 237 (T): 0.762 -0.424 -0.233 0.137 0.333 -0.603 RESID 238 (Y): -1.421 0.136 0.302 0.306 2.066 0.301 RESID 239 (L): 0.851 -0.316 -0.797 0.465 0.125 -0.006 RESID 240 (V): 2.254 -0.199 -0.682 0.057 -0.086 0.331 RESID 241 (T): -2.440 -0.245 0.490 0.159 -0.645 -0.389 RESID 242 (K): -2.809 -0.451 ----- -0.240 1.918 -0.688 RESID 243 (P): ----- 0.175 0.341 -0.471 2.314 ----- RESID 244 (F): -0.701 0.289 -0.327 -1.495 1.220 0.504 RESID 245 (Q): -1.405 0.167 1.355 -1.056 -0.516 0.320 RESID 246 (E): -0.034 -0.277 0.240 0.899 0.324 0.212 RESID 247 (S): -2.363 -0.226 0.063 -0.668 -1.257 0.491 RESID 248 (T): -0.395 0.085 0.699 -0.985 0.056 -0.754 RESID 249 (V): 0.869 -0.212 -0.695 0.456 -0.043 -0.910 RESID 250 (R): -0.409 -0.179 -0.359 1.128 0.781 0.030 RESID 251 (T): -1.847 -0.035 -0.480 -0.467 0.312 -0.265 RESID 252 (T): 0.415 -0.220 -0.862 0.782 -0.626 0.075 RESID 253 (I): -1.222 -0.238 -1.007 0.994 0.165 -0.216 RESID 254 (S): -1.568 -0.128 0.210 1.424 -0.831 -0.623 RESID 255 (Q): 0.766 -0.316 -0.385 0.375 0.191 0.325 RESID 256 (A): -1.879 0.037 0.626 -0.202 0.370 0.039 RESID 257 (L): -1.801 0.026 -0.640 -0.699 -0.187 0.044 RESID 258 (F): 0.149 0.149 0.699 -1.092 -1.407 0.371 RESID 259 (F): 1.105 -0.321 0.435 1.885 2.055 -0.755 RESID 260 (Q): -2.147 -0.104 -0.071 -1.275 0.026 -0.260 RESID 261 (N): 2.544 -0.149 0.465 -0.168 0.931 -0.130 RESID 262 (S): -2.480 0.149 ----- -2.380 -0.023 -0.323 RESID 263 (P): ----- -0.185 1.554 0.717 -0.306 ----- RESID 264 (T): -0.270 0.147 0.670 0.159 -0.633 0.229 RESID 265 (A): -1.902 0.382 -0.470 -0.029 2.361 -0.503 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 118 Average Difference: 0.050 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 135 Average Difference: 0.001 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 119 Average Difference: 0.239 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 127 Average Difference: -0.020 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 119 Average Difference: -0.118 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 118 Average Difference: -0.041 +/- 0.631 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.747 -0.375 RESID 139 (A): C 177.850 177.850 177.394 0.456 RESID 139 (A): CA 52.408 52.408 52.252 0.156 RESID 139 (A): CB 19.579 19.579 19.845 -0.266 RESID 140 (M): N 120.049 120.049 123.401 -3.352 RESID 140 (M): HA 4.421 4.421 4.571 -0.150 RESID 140 (M): C 176.756 176.756 175.774 0.982 RESID 140 (M): CA 56.070 56.070 53.557 2.513 RESID 140 (M): CB 32.650 32.650 29.516 3.134 RESID 140 (M): H 8.572 8.572 8.890 -0.318 RESID 141 (G): N 111.347 111.347 109.868 1.479 RESID 141 (G): C 173.854 173.854 173.336 0.518 RESID 141 (G): CA 45.331 45.331 44.324 1.007 RESID 141 (G): H 8.515 8.515 7.628 0.887 RESID 142 (S): N 116.088 116.088 117.044 -0.956 RESID 142 (S): HA 4.741 4.741 4.427 0.314 RESID 142 (S): C 174.411 174.411 175.025 -0.614 RESID 142 (S): CA 58.188 58.188 58.455 -0.267 RESID 142 (S): CB 64.751 64.751 63.615 1.136 RESID 142 (S): H 7.980 7.980 8.218 -0.238 RESID 143 (T): N 123.817 123.817 121.435 2.382 RESID 143 (T): HA 4.594 4.594 4.367 0.227 RESID 143 (T): C 171.685 171.685 174.731 -3.046 RESID 143 (T): CA 61.526 61.526 62.772 -1.246 RESID 143 (T): CB 69.918 69.918 69.268 0.650 RESID 143 (T): H 10.544 10.544 8.544 2.000 RESID 144 (N): N 121.522 121.522 126.395 -4.873 RESID 144 (N): HA 5.129 5.129 4.751 0.378 RESID 144 (N): C 174.936 174.936 173.764 1.172 RESID 144 (N): CA 51.150 51.150 53.118 -1.968 RESID 144 (N): CB 38.750 38.750 38.721 0.029 RESID 144 (N): H 8.838 8.838 8.657 0.181 RESID 145 (V): N 124.198 124.198 120.744 3.454 RESID 145 (V): HA 4.600 4.600 4.670 -0.070 RESID 145 (V): C 175.930 175.930 175.323 0.607 RESID 145 (V): CA 62.186 62.186 61.261 0.924 RESID 145 (V): CB 34.662 34.662 35.089 -0.427 RESID 145 (V): H 9.008 9.008 8.367 0.641 RESID 146 (L): N 131.305 131.305 129.807 1.498 RESID 146 (L): HA 4.951 4.951 5.082 -0.131 RESID 146 (L): C 173.573 173.573 174.887 -1.314 RESID 146 (L): CA 53.505 53.505 53.565 -0.060 RESID 146 (L): CB 44.500 44.500 44.001 0.499 RESID 146 (L): H 8.785 8.785 8.986 -0.201 RESID 147 (I): N 127.623 127.623 128.589 -0.966 RESID 147 (I): HA 4.497 4.497 4.238 0.259 RESID 147 (I): C 174.228 174.228 174.321 -0.093 RESID 147 (I): CA 61.109 61.109 60.782 0.327 RESID 147 (I): CB 40.243 40.243 38.233 2.010 RESID 147 (I): H 8.198 8.198 8.740 -0.542 RESID 148 (I): N 128.919 128.919 129.576 -0.657 RESID 148 (I): HA 4.957 4.957 4.762 0.195 RESID 148 (I): C 174.672 174.672 175.047 -0.375 RESID 148 (I): CA 59.822 59.822 60.689 -0.867 RESID 148 (I): CB 38.309 38.309 37.777 0.532 RESID 148 (I): H 9.375 9.375 8.884 0.491 RESID 149 (E): N 126.260 126.260 128.015 -1.755 RESID 149 (E): HA 4.196 4.196 4.651 -0.455 RESID 149 (E): C 173.474 173.474 174.647 -1.173 RESID 149 (E): CA 57.720 57.720 55.479 2.241 RESID 149 (E): CB 30.857 30.857 32.816 -1.959 RESID 149 (E): H 8.396 8.396 8.299 0.097 RESID 150 (D): N 124.627 124.627 126.805 -2.178 RESID 150 (D): HA 4.698 4.698 4.495 0.203 RESID 150 (D): C 175.705 175.705 176.965 -1.260 RESID 150 (D): CA 54.449 54.449 55.708 -1.258 RESID 150 (D): CB 42.112 42.112 41.703 0.409 RESID 150 (D): H 8.983 8.983 8.848 0.135 RESID 151 (E): N 127.248 127.248 120.440 6.808 RESID 151 (E): HA 4.805 4.805 4.508 0.297 RESID 151 (E): CA 54.820 54.820 54.675 0.145 RESID 151 (E): CB 29.553 29.553 29.776 -0.223 RESID 151 (E): H 10.377 10.377 8.193 2.184 RESID 152 (P): HA 4.438 4.438 4.242 0.196 RESID 152 (P): C 178.672 178.672 178.319 0.353 RESID 152 (P): CA 65.091 65.091 65.573 -0.482 RESID 152 (P): CB 32.596 32.596 31.830 0.766 RESID 153 (L): N 116.564 116.564 117.741 -1.177 RESID 153 (L): HA 4.163 4.163 4.068 0.095 RESID 153 (L): C 180.216 180.216 179.142 1.074 RESID 153 (L): CA 58.354 58.354 58.043 0.311 RESID 153 (L): CB 41.717 41.717 41.159 0.558 RESID 153 (L): H 8.896 8.896 7.913 0.983 RESID 154 (I): N 117.753 117.753 118.026 -0.273 RESID 154 (I): HA 4.078 4.078 3.879 0.199 RESID 154 (I): C 177.900 177.900 178.398 -0.498 RESID 154 (I): CA 62.874 62.874 64.144 -1.270 RESID 154 (I): CB 36.800 36.800 37.593 -0.793 RESID 154 (I): H 7.110 7.110 7.780 -0.670 RESID 155 (S): N 115.948 115.948 117.039 -1.091 RESID 155 (S): HA 3.817 3.817 4.148 -0.331 RESID 155 (S): C 176.890 176.890 176.651 0.239 RESID 155 (S): CA 62.662 62.662 61.894 0.768 RESID 155 (S): CB 62.218 62.218 62.930 -0.712 RESID 155 (S): H 8.648 8.648 8.545 0.103 RESID 156 (M): N 118.403 118.403 120.958 -2.555 RESID 156 (M): HA 4.218 4.218 4.531 -0.313 RESID 156 (M): C 177.999 177.999 178.567 -0.568 RESID 156 (M): CA 59.139 59.139 59.086 0.053 RESID 156 (M): CB 33.131 33.131 32.576 0.555 RESID 156 (M): H 8.511 8.511 7.914 0.597 RESID 157 (Q): N 120.125 120.125 120.540 -0.415 RESID 157 (Q): HA 4.214 4.214 4.081 0.133 RESID 157 (Q): C 179.832 179.832 178.350 1.482 RESID 157 (Q): CA 59.096 59.096 58.953 0.143 RESID 157 (Q): CB 28.500 28.500 28.315 0.185 RESID 157 (Q): H 7.428 7.428 7.749 -0.321 RESID 158 (L): N 119.948 119.948 119.749 0.199 RESID 158 (L): HA 4.010 4.010 3.890 0.120 RESID 158 (L): C 178.184 178.184 179.073 -0.889 RESID 158 (L): CA 57.949 57.949 57.859 0.090 RESID 158 (L): CB 42.155 42.155 41.474 0.681 RESID 158 (L): H 8.605 8.605 8.654 -0.049 RESID 159 (E): N 121.338 121.338 119.901 1.437 RESID 159 (E): HA 3.649 3.649 3.861 -0.212 RESID 159 (E): C 178.262 178.262 178.774 -0.512 RESID 159 (E): CA 60.368 60.368 59.947 0.421 RESID 159 (E): CB 29.903 29.903 29.373 0.530 RESID 159 (E): H 8.958 8.958 8.443 0.515 RESID 160 (D): N 118.294 118.294 119.718 -1.424 RESID 160 (D): HA 4.345 4.345 4.386 -0.041 RESID 160 (D): C 179.444 179.444 178.560 0.884 RESID 160 (D): CA 57.459 57.459 57.169 0.290 RESID 160 (D): CB 40.550 40.550 40.851 -0.301 RESID 160 (D): H 8.141 8.141 8.056 0.085 RESID 161 (L): N 122.359 122.359 121.319 1.040 RESID 161 (L): HA 4.121 4.121 4.093 0.028 RESID 161 (L): C 180.241 180.241 178.856 1.385 RESID 161 (L): CA 58.595 58.595 57.788 0.807 RESID 161 (L): CB 42.630 42.630 41.800 0.831 RESID 161 (L): H 8.103 8.103 8.245 -0.142 RESID 162 (V): N 120.495 120.495 118.652 1.843 RESID 162 (V): HA 3.450 3.450 3.769 -0.319 RESID 162 (V): C 178.671 178.671 177.568 1.103 RESID 162 (V): CA 67.731 67.731 64.904 2.827 RESID 162 (V): CB 31.807 31.807 31.418 0.389 RESID 162 (V): H 8.832 8.832 8.246 0.586 RESID 163 (R): N 119.183 119.183 120.695 -1.512 RESID 163 (R): HA 4.525 4.525 4.450 0.075 RESID 163 (R): C 166.849 166.849 179.117 -12.268 RESID 163 (R): CA 59.766 59.766 59.251 0.515 RESID 163 (R): CB 30.068 30.068 29.850 0.218 RESID 163 (R): H 8.540 8.540 8.102 0.438 RESID 164 (S): N 118.241 118.241 116.356 1.885 RESID 164 (S): HA 4.327 4.327 4.284 0.043 RESID 164 (S): C 175.629 175.629 175.728 -0.099 RESID 164 (S): CA 61.533 61.533 61.125 0.408 RESID 164 (S): CB 62.569 62.569 62.815 -0.246 RESID 164 (S): H 8.370 8.370 8.258 0.112 RESID 165 (L): N 121.488 121.488 118.904 2.584 RESID 165 (L): HA 4.292 4.292 4.292 -0.000 RESID 165 (L): C 176.511 176.511 177.065 -0.554 RESID 165 (L): CA 54.762 54.762 54.514 0.248 RESID 165 (L): CB 43.578 43.578 41.659 1.919 RESID 165 (L): H 7.284 7.284 7.142 0.142 RESID 166 (G): N 106.004 106.004 105.701 0.303 RESID 166 (G): C 173.663 173.663 173.806 -0.143 RESID 166 (G): CA 44.759 44.759 45.390 -0.631 RESID 166 (G): H 7.894 7.894 7.799 0.095 RESID 167 (H): N 119.094 119.094 117.952 1.142 RESID 167 (H): HA 5.035 5.035 5.100 -0.065 RESID 167 (H): C 174.072 174.072 174.113 -0.041 RESID 167 (H): CA 55.259 55.259 55.014 0.245 RESID 167 (H): CB 32.622 32.622 31.897 0.725 RESID 167 (H): H 7.023 7.023 7.584 -0.561 RESID 168 (D): N 118.751 118.751 119.831 -1.080 RESID 168 (D): HA 5.031 5.031 4.895 0.136 RESID 168 (D): C 175.156 175.156 174.624 0.532 RESID 168 (D): CA 52.554 52.554 52.080 0.475 RESID 168 (D): CB 44.032 44.032 43.682 0.350 RESID 168 (D): H 8.507 8.507 8.862 -0.355 RESID 169 (I): N 120.694 120.694 120.474 0.220 RESID 169 (I): HA 4.634 4.634 4.510 0.124 RESID 169 (I): C 176.435 176.435 175.807 0.628 RESID 169 (I): CA 58.223 58.223 59.200 -0.977 RESID 169 (I): CB 37.254 37.254 37.785 -0.531 RESID 169 (I): H 8.907 8.907 8.291 0.616 RESID 170 (A): N 131.903 131.903 129.566 2.337 RESID 170 (A): HA 4.232 4.232 4.972 -0.740 RESID 170 (A): C 177.231 177.231 177.232 -0.001 RESID 170 (A): CA 52.666 52.666 52.485 0.181 RESID 170 (A): CB 19.713 19.713 20.646 -0.933 RESID 170 (A): H 9.123 9.123 8.852 0.271 RESID 171 (G): N 102.879 102.879 103.796 -0.917 RESID 171 (G): C 170.564 170.564 171.528 -0.964 RESID 171 (G): CA 44.739 44.739 45.063 -0.324 RESID 171 (G): H 7.147 7.147 7.389 -0.242 RESID 172 (T): N 112.386 112.386 111.834 0.552 RESID 172 (T): HA 5.365 5.365 5.282 0.083 RESID 172 (T): C 173.404 173.404 173.326 0.078 RESID 172 (T): CA 59.777 59.777 59.982 -0.205 RESID 172 (T): CB 70.548 70.548 71.232 -0.684 RESID 172 (T): H 8.192 8.192 8.255 -0.063 RESID 173 (A): N 124.898 124.898 126.378 -1.480 RESID 173 (A): HA 4.742 4.742 4.969 -0.227 RESID 173 (A): C 174.821 174.821 175.659 -0.838 RESID 173 (A): CA 50.742 50.742 50.879 -0.137 RESID 173 (A): CB 22.414 22.414 22.000 0.414 RESID 173 (A): H 8.978 8.978 8.888 0.090 RESID 174 (A): N 120.742 120.742 124.394 -3.652 RESID 174 (A): HA 4.311 4.311 4.503 -0.192 RESID 174 (A): C 175.031 175.031 176.274 -1.243 RESID 174 (A): CA 51.389 51.389 53.194 -1.805 RESID 174 (A): CB 21.526 21.526 19.443 2.083 RESID 174 (A): H 8.696 8.696 9.466 -0.770 RESID 175 (T): N 103.075 103.075 105.873 -2.798 RESID 175 (T): HA 4.440 4.440 4.858 -0.418 RESID 175 (T): C 173.587 173.587 174.688 -1.101 RESID 175 (T): CA 59.317 59.317 59.163 0.154 RESID 175 (T): CB 73.424 73.424 71.876 1.548 RESID 175 (T): H 7.169 7.169 7.455 -0.286 RESID 176 (R): N 124.671 124.671 121.286 3.385 RESID 176 (R): HA 3.797 3.797 4.057 -0.260 RESID 176 (R): C 177.830 177.830 177.616 0.214 RESID 176 (R): CA 59.852 59.852 60.490 -0.638 RESID 176 (R): CB 31.614 31.614 30.339 1.275 RESID 176 (R): H 8.790 8.790 8.315 0.475 RESID 177 (T): N 116.553 116.553 115.313 1.240 RESID 177 (T): HA 3.931 3.931 4.163 -0.232 RESID 177 (T): C 176.711 176.711 176.945 -0.234 RESID 177 (T): CA 66.718 66.718 66.746 -0.028 RESID 177 (T): CB 68.840 68.840 68.099 0.741 RESID 177 (T): H 8.855 8.855 8.294 0.561 RESID 178 (Q): N 119.534 119.534 120.568 -1.034 RESID 178 (Q): HA 4.184 4.184 4.007 0.177 RESID 178 (Q): C 179.349 179.349 178.192 1.157 RESID 178 (Q): CA 58.844 58.844 58.930 -0.086 RESID 178 (Q): CB 28.925 28.925 28.523 0.402 RESID 178 (Q): H 7.977 7.977 8.024 -0.047 RESID 179 (A): N 124.380 124.380 122.652 1.728 RESID 179 (A): HA 3.844 3.844 3.965 -0.121 RESID 179 (A): C 177.875 177.875 179.777 -1.902 RESID 179 (A): CA 55.636 55.636 55.264 0.372 RESID 179 (A): CB 17.738 17.738 17.982 -0.244 RESID 179 (A): H 8.059 8.059 7.833 0.226 RESID 180 (Q): N 117.680 117.680 118.116 -0.436 RESID 180 (Q): HA 3.967 3.967 3.928 0.039 RESID 180 (Q): C 179.868 179.868 178.967 0.901 RESID 180 (Q): CA 58.799 58.799 58.986 -0.187 RESID 180 (Q): CB 27.969 27.969 28.680 -0.711 RESID 180 (Q): H 7.906 7.906 8.269 -0.363 RESID 181 (E): N 119.073 119.073 119.339 -0.266 RESID 181 (E): HA 4.017 4.017 4.049 -0.032 RESID 181 (E): C 179.128 179.128 178.851 0.277 RESID 181 (E): CA 58.951 58.951 59.055 -0.104 RESID 181 (E): CB 29.706 29.706 29.298 0.408 RESID 181 (E): H 8.000 8.000 8.037 -0.037 RESID 182 (A): N 121.523 121.523 122.307 -0.784 RESID 182 (A): HA 4.178 4.178 4.037 0.141 RESID 182 (A): C 181.080 181.080 179.633 1.447 RESID 182 (A): CA 55.304 55.304 55.480 -0.176 RESID 182 (A): CB 18.519 18.519 18.631 -0.113 RESID 182 (A): H 8.129 8.129 8.395 -0.266 RESID 183 (V): N 115.121 115.121 115.612 -0.491 RESID 183 (V): HA 4.338 4.338 4.658 -0.320 RESID 183 (V): C 176.212 176.212 177.492 -1.280 RESID 183 (V): CA 63.837 63.837 63.856 -0.019 RESID 183 (V): CB 31.623 31.623 31.484 0.139 RESID 183 (V): H 7.878 7.878 7.844 0.034 RESID 184 (A): N 120.894 120.894 122.200 -1.306 RESID 184 (A): HA 4.192 4.192 4.157 0.035 RESID 184 (A): C 179.232 179.232 179.346 -0.114 RESID 184 (A): CA 53.883 53.883 54.511 -0.628 RESID 184 (A): CB 18.519 18.519 18.869 -0.350 RESID 184 (A): H 7.390 7.390 8.031 -0.641 RESID 185 (K): N 116.551 116.551 117.476 -0.925 RESID 185 (K): HA 4.228 4.228 4.349 -0.121 RESID 185 (K): C 176.737 176.737 176.783 -0.046 RESID 185 (K): CA 57.988 57.988 57.349 0.639 RESID 185 (K): CB 33.779 33.779 33.383 0.397 RESID 185 (K): H 7.263 7.263 7.776 -0.513 RESID 186 (E): N 119.167 119.167 119.182 -0.015 RESID 186 (E): HA 4.298 4.298 4.474 -0.176 RESID 186 (E): C 173.007 173.007 174.522 -1.515 RESID 186 (E): CA 55.551 55.551 55.490 0.061 RESID 186 (E): CB 32.828 32.828 32.574 0.254 RESID 186 (E): H 7.798 7.798 8.448 -0.650 RESID 187 (K): N 126.758 126.758 127.634 -0.876 RESID 187 (K): HA 4.107 4.107 4.388 -0.281 RESID 187 (K): CA 54.033 54.033 53.384 0.649 RESID 187 (K): CB 32.495 32.495 32.511 -0.016 RESID 187 (K): H 8.374 8.374 8.570 -0.196 RESID 188 (P): HA 4.513 4.513 4.628 -0.115 RESID 188 (P): C 175.011 175.011 176.500 -1.489 RESID 188 (P): CA 62.047 62.047 62.406 -0.359 RESID 188 (P): CB 32.894 32.894 32.361 0.533 RESID 189 (G): N 106.410 106.410 106.976 -0.566 RESID 189 (G): C 172.966 172.966 173.234 -0.268 RESID 189 (G): CA 44.584 44.584 44.568 0.016 RESID 189 (G): H 8.805 8.805 8.797 0.008 RESID 190 (L): N 117.555 117.555 119.792 -2.237 RESID 190 (L): HA 4.451 4.451 5.012 -0.561 RESID 190 (L): C 173.638 173.638 173.935 -0.297 RESID 190 (L): CA 54.929 54.929 55.102 -0.173 RESID 190 (L): CB 44.702 44.702 45.383 -0.681 RESID 190 (L): H 7.198 7.198 7.258 -0.060 RESID 191 (V): N 126.262 126.262 123.231 3.031 RESID 191 (V): HA 4.893 4.893 5.025 -0.132 RESID 191 (V): C 173.150 173.150 173.787 -0.637 RESID 191 (V): CA 60.780 60.780 60.304 0.476 RESID 191 (V): CB 35.013 35.013 35.558 -0.545 RESID 191 (V): H 8.219 8.219 8.863 -0.644 RESID 192 (L): N 128.115 128.115 125.251 2.864 RESID 192 (L): HA 5.109 5.109 5.336 -0.227 RESID 192 (L): C 175.079 175.079 175.352 -0.273 RESID 192 (L): CA 53.229 53.229 52.479 0.750 RESID 192 (L): CB 41.659 41.659 44.934 -3.275 RESID 192 (L): H 8.764 8.764 9.139 -0.375 RESID 193 (A): N 125.628 125.628 122.674 2.954 RESID 193 (A): HA 5.128 5.128 5.224 -0.096 RESID 193 (A): C 174.921 174.921 175.166 -0.245 RESID 193 (A): CA 51.887 51.887 51.437 0.450 RESID 193 (A): CB 22.181 22.181 22.526 -0.345 RESID 193 (A): H 8.931 8.931 8.155 0.776 RESID 194 (D): N 124.084 124.084 120.879 3.205 RESID 194 (D): HA 5.387 5.387 5.354 0.033 RESID 194 (D): C 173.671 173.671 177.351 -3.680 RESID 194 (D): CA 52.041 52.041 51.961 0.080 RESID 194 (D): CB 44.040 44.040 44.107 -0.067 RESID 194 (D): H 8.505 8.505 8.076 0.429 RESID 195 (I): N 117.147 117.147 120.750 -3.603 RESID 195 (I): HA 4.068 4.068 4.131 -0.063 RESID 195 (I): C 176.745 176.745 177.013 -0.268 RESID 195 (I): CA 65.553 65.553 62.507 3.046 RESID 195 (I): CB 39.109 39.109 38.277 0.832 RESID 195 (I): H 9.353 9.353 8.109 1.244 RESID 196 (Q): N 121.376 121.376 121.553 -0.177 RESID 196 (Q): HA 4.553 4.553 4.455 0.098 RESID 196 (Q): C 174.436 174.436 174.801 -0.365 RESID 196 (Q): CA 56.069 56.069 55.669 0.400 RESID 196 (Q): CB 28.371 28.371 29.249 -0.878 RESID 196 (Q): H 8.454 8.454 8.665 -0.211 RESID 197 (L): N 127.637 127.637 125.507 2.130 RESID 197 (L): HA 4.655 4.655 4.588 0.067 RESID 197 (L): C 180.172 180.172 177.894 2.278 RESID 197 (L): CA 54.928 54.928 53.082 1.846 RESID 197 (L): CB 38.236 38.236 44.012 -5.776 RESID 197 (L): H 7.751 7.751 8.018 -0.267 RESID 198 (A): N 119.033 119.033 124.292 -5.259 RESID 198 (A): HA 4.112 4.112 4.103 0.009 RESID 198 (A): C 178.275 178.275 178.342 -0.067 RESID 198 (A): CA 56.750 56.750 55.070 1.680 RESID 198 (A): CB 20.333 20.333 18.702 1.631 RESID 198 (A): H 7.753 7.753 8.874 -1.121 RESID 199 (D): N 113.794 113.794 117.127 -3.333 RESID 199 (D): HA 4.746 4.746 4.520 0.226 RESID 199 (D): C 177.074 177.074 177.305 -0.231 RESID 199 (D): CA 52.247 52.247 54.453 -2.206 RESID 199 (D): CB 40.258 40.258 41.424 -1.166 RESID 199 (D): H 8.590 8.590 8.341 0.249 RESID 200 (G): N 107.706 107.706 107.038 0.668 RESID 200 (G): C 174.375 174.375 174.133 0.242 RESID 200 (G): CA 45.253 45.253 45.205 0.049 RESID 200 (G): H 7.755 7.755 7.717 0.038 RESID 201 (S): N 115.397 115.397 114.823 0.574 RESID 201 (S): HA 4.333 4.333 4.427 -0.094 RESID 201 (S): C 172.199 172.199 174.447 -2.248 RESID 201 (S): CA 58.962 58.962 57.651 1.311 RESID 201 (S): CB 64.008 64.008 64.078 -0.069 RESID 201 (S): H 7.837 7.837 7.973 -0.136 RESID 202 (S): N 111.618 111.618 119.306 -7.688 RESID 202 (S): HA 5.530 5.530 5.150 0.380 RESID 202 (S): C 177.991 177.991 176.715 1.276 RESID 202 (S): CA 54.380 54.380 57.945 -3.565 RESID 202 (S): CB 64.986 64.986 64.051 0.935 RESID 202 (S): H 8.845 8.845 8.454 0.391 RESID 203 (G): N 118.568 118.568 113.517 5.051 RESID 203 (G): C 176.129 176.129 175.708 0.421 RESID 203 (G): CA 46.211 46.211 46.921 -0.710 RESID 203 (G): H 11.030 11.030 8.810 2.220 RESID 204 (I): N 119.896 119.896 121.475 -1.579 RESID 204 (I): HA 3.749 3.749 4.001 -0.252 RESID 204 (I): C 177.985 177.985 177.177 0.808 RESID 204 (I): CA 66.116 66.116 65.019 1.097 RESID 204 (I): CB 38.216 38.216 37.804 0.412 RESID 204 (I): H 8.056 8.056 7.861 0.195 RESID 205 (D): N 119.187 119.187 120.438 -1.251 RESID 205 (D): HA 4.386 4.386 4.400 -0.014 RESID 205 (D): C 177.677 177.677 178.128 -0.451 RESID 205 (D): CA 57.136 57.136 57.103 0.033 RESID 205 (D): CB 39.672 39.672 40.561 -0.889 RESID 205 (D): H 6.743 6.743 7.851 -1.108 RESID 206 (A): N 119.203 119.203 122.345 -3.142 RESID 206 (A): HA 4.390 4.390 4.025 0.365 RESID 206 (A): C 179.159 179.159 179.544 -0.385 RESID 206 (A): CA 54.400 54.400 55.185 -0.785 RESID 206 (A): CB 18.530 18.530 18.615 -0.085 RESID 206 (A): H 8.046 8.046 7.485 0.561 RESID 207 (V): N 117.439 117.439 118.641 -1.202 RESID 207 (V): HA 3.448 3.448 3.553 -0.105 RESID 207 (V): C 177.561 177.561 178.403 -0.842 RESID 207 (V): CA 67.581 67.581 66.632 0.949 RESID 207 (V): CB 31.701 31.701 30.896 0.805 RESID 207 (V): H 8.143 8.143 8.355 -0.212 RESID 208 (E): N 121.267 121.267 119.232 2.035 RESID 208 (E): HA 3.960 3.960 3.963 -0.003 RESID 208 (E): C 180.253 180.253 178.963 1.290 RESID 208 (E): CA 60.142 60.142 59.524 0.618 RESID 208 (E): CB 28.984 28.984 29.196 -0.212 RESID 208 (E): H 8.269 8.269 8.595 -0.326 RESID 209 (D): N 120.452 120.452 120.265 0.187 RESID 209 (D): HA 4.225 4.225 4.357 -0.132 RESID 209 (D): C 179.720 179.720 178.979 0.741 RESID 209 (D): CA 57.255 57.255 57.085 0.170 RESID 209 (D): CB 40.434 40.434 40.860 -0.426 RESID 209 (D): H 8.406 8.406 7.797 0.609 RESID 210 (I): N 122.144 122.144 121.313 0.831 RESID 210 (I): HA 3.484 3.484 3.402 0.082 RESID 210 (I): C 177.600 177.600 177.602 -0.002 RESID 210 (I): CA 66.071 66.071 65.036 1.035 RESID 210 (I): CB 38.759 38.759 37.923 0.836 RESID 210 (I): H 7.691 7.691 7.747 -0.056 RESID 211 (L): N 119.458 119.458 116.303 3.155 RESID 211 (L): HA 4.912 4.912 4.440 0.472 RESID 211 (L): C 174.437 174.437 178.523 -4.086 RESID 211 (L): CA 56.148 56.148 56.173 -0.025 RESID 211 (L): CB 41.300 41.300 41.658 -0.358 RESID 211 (L): H 8.921 8.921 8.404 0.517 RESID 212 (G): N 104.269 104.269 104.611 -0.342 RESID 212 (G): C 174.184 174.184 174.437 -0.253 RESID 212 (G): CA 45.883 45.883 45.628 0.255 RESID 212 (G): H 7.728 7.728 7.662 0.066 RESID 213 (Q): N 118.283 118.283 118.771 -0.488 RESID 213 (Q): HA 4.262 4.262 4.363 -0.101 RESID 213 (Q): C 175.443 175.443 175.757 -0.314 RESID 213 (Q): CA 56.735 56.735 56.299 0.436 RESID 213 (Q): CB 31.736 31.736 30.339 1.397 RESID 213 (Q): H 7.829 7.829 7.664 0.165 RESID 214 (F): N 117.348 117.348 118.842 -1.494 RESID 214 (F): HA 4.784 4.784 4.721 0.063 RESID 214 (F): C 172.379 172.379 174.689 -2.310 RESID 214 (F): CA 55.637 55.637 56.855 -1.218 RESID 214 (F): CB 41.110 41.110 40.441 0.669 RESID 214 (F): H 8.333 8.333 8.092 0.241 RESID 215 (D): N 118.416 118.416 121.284 -2.868 RESID 215 (D): HA 4.744 4.744 5.056 -0.312 RESID 215 (D): C 175.595 175.595 174.253 1.342 RESID 215 (D): CA 54.144 54.144 53.984 0.160 RESID 215 (D): CB 41.347 41.347 42.471 -1.124 RESID 215 (D): H 8.277 8.277 8.972 -0.695 RESID 216 (V): N 121.240 121.240 122.844 -1.604 RESID 216 (V): HA 4.724 4.724 4.422 0.302 RESID 216 (V): CA 57.710 57.710 58.010 -0.300 RESID 216 (V): CB 34.908 34.908 35.416 -0.508 RESID 216 (V): H 6.952 6.952 8.228 -1.276 RESID 217 (P): HA 4.573 4.573 4.616 -0.043 RESID 217 (P): C 175.090 175.090 175.147 -0.057 RESID 217 (P): CA 62.826 62.826 62.613 0.213 RESID 217 (P): CB 31.918 31.918 32.425 -0.507 RESID 218 (V): N 120.582 120.582 121.699 -1.117 RESID 218 (V): HA 4.817 4.817 5.143 -0.326 RESID 218 (V): C 174.878 174.878 173.949 0.929 RESID 218 (V): CA 59.860 59.860 59.807 0.053 RESID 218 (V): CB 35.950 35.950 35.260 0.690 RESID 218 (V): H 8.107 8.107 8.168 -0.061 RESID 219 (I): N 125.822 125.822 124.293 1.529 RESID 219 (I): HA 4.440 4.440 4.618 -0.178 RESID 219 (I): C 175.690 175.690 174.678 1.012 RESID 219 (I): CA 59.507 59.507 59.960 -0.453 RESID 219 (I): CB 40.480 40.480 40.208 0.272 RESID 219 (I): H 8.845 8.845 8.524 0.321 RESID 220 (F): N 126.126 126.126 126.803 -0.677 RESID 220 (F): HA 5.320 5.320 4.984 0.336 RESID 220 (F): C 175.260 175.260 175.448 -0.188 RESID 220 (F): CA 58.438 58.438 57.011 1.427 RESID 220 (F): CB 41.983 41.983 39.035 2.948 RESID 220 (F): H 8.103 8.103 9.229 -1.126 RESID 221 (I): N 124.840 124.840 126.980 -2.140 RESID 221 (I): HA 5.361 5.361 5.304 0.057 RESID 221 (I): C 175.464 175.464 175.533 -0.069 RESID 221 (I): CA 60.751 60.751 60.648 0.103 RESID 221 (I): CB 37.966 37.966 38.278 -0.312 RESID 221 (I): H 8.420 8.420 8.288 0.132 RESID 222 (T): N 115.843 115.843 121.612 -5.769 RESID 222 (T): HA 5.722 5.722 5.144 0.578 RESID 222 (T): C 172.587 172.587 172.835 -0.248 RESID 222 (T): CA 58.885 58.885 60.448 -1.563 RESID 222 (T): CB 69.908 69.908 72.025 -2.117 RESID 222 (T): H 8.005 8.005 8.970 -0.965 RESID 223 (A): N 131.836 131.836 126.200 5.636 RESID 223 (A): HA 4.498 4.498 4.446 0.052 RESID 223 (A): C 176.059 176.059 176.314 -0.255 RESID 223 (A): CA 52.033 52.033 51.562 0.471 RESID 223 (A): CB 19.680 19.680 19.295 0.385 RESID 223 (A): H 9.495 9.495 8.484 1.011 RESID 224 (Y): N 119.898 119.898 118.452 1.446 RESID 224 (Y): HA 5.250 5.250 4.870 0.380 RESID 224 (Y): CA 55.300 55.300 54.503 0.797 RESID 224 (Y): CB 38.830 38.830 37.596 1.234 RESID 224 (Y): H 9.707 9.707 7.366 2.341 RESID 225 (P): HA 3.880 3.880 4.200 -0.320 RESID 225 (P): C 177.772 177.772 178.119 -0.347 RESID 225 (P): CA 65.160 65.160 65.225 -0.065 RESID 225 (P): CB 32.014 32.014 31.951 0.063 RESID 226 (E): N 119.771 119.771 116.767 3.004 RESID 226 (E): HA 4.102 4.102 4.080 0.022 RESID 226 (E): C 178.637 178.637 178.379 0.258 RESID 226 (E): CA 59.149 59.149 58.786 0.362 RESID 226 (E): CB 27.440 27.440 28.388 -0.948 RESID 226 (E): H 10.146 10.146 8.678 1.468 RESID 227 (R): N 119.678 119.678 119.042 0.636 RESID 227 (R): HA 4.096 4.096 4.122 -0.026 RESID 227 (R): C 176.804 176.804 177.359 -0.555 RESID 227 (R): CA 58.118 58.118 57.885 0.233 RESID 227 (R): CB 30.062 30.062 30.049 0.013 RESID 227 (R): H 7.952 7.952 7.567 0.385 RESID 228 (L): N 116.682 116.682 117.883 -1.201 RESID 228 (L): HA 4.133 4.133 4.171 -0.038 RESID 228 (L): C 177.198 177.198 179.415 -2.217 RESID 228 (L): CA 55.209 55.209 56.312 -1.103 RESID 228 (L): CB 43.142 43.142 42.324 0.818 RESID 228 (L): H 7.633 7.633 7.579 0.054 RESID 229 (L): N 120.432 120.432 118.209 2.223 RESID 229 (L): HA 4.552 4.552 4.139 0.413 RESID 229 (L): C 176.861 176.861 177.692 -0.831 RESID 229 (L): CA 54.065 54.065 56.388 -2.323 RESID 229 (L): CB 41.061 41.061 41.875 -0.814 RESID 229 (L): H 7.299 7.299 7.398 -0.099 RESID 230 (T): N 111.061 111.061 111.173 -0.112 RESID 230 (T): HA 4.320 4.320 4.438 -0.118 RESID 230 (T): C 175.564 175.564 175.261 0.303 RESID 230 (T): CA 61.865 61.865 61.316 0.549 RESID 230 (T): CB 69.888 69.888 69.519 0.369 RESID 230 (T): H 7.474 7.474 7.379 0.095 RESID 231 (G): N 110.256 110.256 110.518 -0.262 RESID 231 (G): C 174.123 174.123 174.296 -0.173 RESID 231 (G): CA 45.731 45.731 46.852 -1.121 RESID 231 (G): H 8.595 8.595 7.734 0.861 RESID 232 (D): N 118.907 118.907 116.859 2.048 RESID 232 (D): HA 4.557 4.557 4.683 -0.126 RESID 232 (D): C 175.125 175.125 176.328 -1.203 RESID 232 (D): CA 54.330 54.330 54.539 -0.209 RESID 232 (D): CB 40.764 40.764 41.353 -0.590 RESID 232 (D): H 8.237 8.237 8.129 0.108 RESID 233 (R): N 118.957 118.957 118.770 0.187 RESID 233 (R): HA 4.665 4.665 4.635 0.030 RESID 233 (R): CA 53.839 53.839 56.036 -2.197 RESID 233 (R): CB 30.931 30.931 29.108 1.823 RESID 233 (R): H 7.531 7.531 8.065 -0.534 RESID 234 (P): HA 4.390 4.390 4.559 -0.169 RESID 234 (P): C 176.481 176.481 176.134 0.347 RESID 234 (P): CA 62.730 62.730 62.460 0.270 RESID 234 (P): CB 32.092 32.092 32.059 0.033 RESID 235 (E): N 123.188 123.188 119.896 3.292 RESID 235 (E): HA 4.220 4.220 4.474 -0.254 RESID 235 (E): CA 55.405 55.405 53.910 1.495 RESID 235 (E): CB 28.910 28.910 30.040 -1.130 RESID 235 (E): H 8.640 8.640 8.293 0.347 RESID 236 (P): HA 4.573 4.573 4.394 0.179 RESID 236 (P): C 176.313 176.313 176.836 -0.523 RESID 236 (P): CA 62.515 62.515 62.925 -0.409 RESID 236 (P): CB 31.870 31.870 32.083 -0.213 RESID 237 (T): N 118.410 118.410 116.341 2.069 RESID 237 (T): HA 3.808 3.808 3.959 -0.151 RESID 237 (T): C 174.155 174.155 174.434 -0.279 RESID 237 (T): CA 65.241 65.241 64.616 0.625 RESID 237 (T): CB 69.379 69.379 69.129 0.250 RESID 237 (T): H 8.094 8.094 8.529 -0.435 RESID 238 (Y): N 118.020 118.020 119.223 -1.203 RESID 238 (Y): HA 4.978 4.978 4.699 0.279 RESID 238 (Y): C 173.745 173.745 173.725 0.020 RESID 238 (Y): CA 56.602 56.602 57.506 -0.904 RESID 238 (Y): CB 41.128 41.128 40.420 0.708 RESID 238 (Y): H 8.397 8.397 8.300 0.097 RESID 239 (L): N 127.038 127.038 126.407 0.631 RESID 239 (L): HA 5.220 5.220 5.268 -0.048 RESID 239 (L): C 174.452 174.452 175.186 -0.734 RESID 239 (L): CA 54.395 54.395 54.097 0.298 RESID 239 (L): CB 45.258 45.258 44.268 0.990 RESID 239 (L): H 8.665 8.665 8.678 -0.013 RESID 240 (V): N 129.938 129.938 128.551 1.387 RESID 240 (V): HA 4.335 4.335 4.493 -0.158 RESID 240 (V): C 174.425 174.425 174.842 -0.417 RESID 240 (V): CA 61.176 61.176 61.128 0.048 RESID 240 (V): CB 34.295 34.295 34.407 -0.112 RESID 240 (V): H 9.692 9.692 9.259 0.433 RESID 241 (T): N 116.880 116.880 119.097 -2.217 RESID 241 (T): HA 5.040 5.040 5.424 -0.384 RESID 241 (T): C 175.085 175.085 174.299 0.786 RESID 241 (T): CA 60.680 60.680 59.892 0.788 RESID 241 (T): CB 69.481 69.481 70.219 -0.738 RESID 241 (T): H 8.116 8.116 8.551 -0.435 RESID 242 (K): N 120.868 120.868 122.698 -1.830 RESID 242 (K): HA 4.419 4.419 4.943 -0.524 RESID 242 (K): CA 53.910 53.910 53.643 0.267 RESID 242 (K): CB 34.800 34.800 33.276 1.524 RESID 242 (K): H 7.388 7.388 7.977 -0.589 RESID 243 (P): HA 4.435 4.435 4.230 0.205 RESID 243 (P): C 175.886 175.886 175.523 0.363 RESID 243 (P): CA 62.162 62.162 62.601 -0.439 RESID 243 (P): CB 34.322 34.322 32.005 2.317 RESID 244 (F): N 118.983 118.983 119.695 -0.712 RESID 244 (F): HA 5.286 5.286 4.968 0.318 RESID 244 (F): C 175.356 175.356 175.680 -0.324 RESID 244 (F): CA 54.426 54.426 56.097 -1.671 RESID 244 (F): CB 41.931 41.931 40.212 1.719 RESID 244 (F): H 7.917 7.917 7.333 0.584 RESID 245 (Q): N 119.327 119.327 120.705 -1.378 RESID 245 (Q): HA 4.720 4.720 4.553 0.167 RESID 245 (Q): C 177.795 177.795 176.652 1.143 RESID 245 (Q): CA 53.735 53.735 54.857 -1.122 RESID 245 (Q): CB 30.130 30.130 30.276 -0.146 RESID 245 (Q): H 8.875 8.875 8.578 0.297 RESID 246 (E): N 125.553 125.553 125.153 0.400 RESID 246 (E): HA 3.825 3.825 4.043 -0.218 RESID 246 (E): C 178.576 178.576 178.287 0.289 RESID 246 (E): CA 61.236 61.236 59.965 1.271 RESID 246 (E): CB 29.500 29.500 29.425 0.075 RESID 246 (E): H 9.501 9.501 9.289 0.212 RESID 247 (S): N 113.406 113.406 114.922 -1.516 RESID 247 (S): HA 4.050 4.050 4.274 -0.224 RESID 247 (S): C 176.709 176.709 176.610 0.099 RESID 247 (S): CA 61.710 61.710 61.314 0.396 RESID 247 (S): CB 61.442 61.442 62.668 -1.226 RESID 247 (S): H 8.873 8.873 8.335 0.538 RESID 248 (T): N 119.319 119.319 119.636 -0.317 RESID 248 (T): HA 4.090 4.090 4.040 0.050 RESID 248 (T): C 177.370 177.370 176.897 0.473 RESID 248 (T): CA 65.590 65.590 65.916 -0.326 RESID 248 (T): CB 68.582 68.582 68.381 0.201 RESID 248 (T): H 7.352 7.352 8.124 -0.772 RESID 249 (V): N 123.167 123.167 121.952 1.215 RESID 249 (V): HA 3.266 3.266 3.428 -0.162 RESID 249 (V): C 176.866 176.866 177.514 -0.648 RESID 249 (V): CA 67.641 67.641 66.905 0.736 RESID 249 (V): CB 31.290 31.290 31.152 0.138 RESID 249 (V): H 7.469 7.469 8.256 -0.787 RESID 250 (R): N 118.374 118.374 118.821 -0.447 RESID 250 (R): HA 3.759 3.759 3.873 -0.114 RESID 250 (R): C 178.607 178.607 179.100 -0.493 RESID 250 (R): CA 61.175 61.175 60.174 1.001 RESID 250 (R): CB 30.753 30.753 30.028 0.725 RESID 250 (R): H 8.446 8.446 8.085 0.361 RESID 251 (T): N 114.355 114.355 115.554 -1.199 RESID 251 (T): HA 3.950 3.950 3.929 0.021 RESID 251 (T): C 176.339 176.339 176.393 -0.054 RESID 251 (T): CA 66.234 66.234 66.948 -0.714 RESID 251 (T): CB 68.930 68.930 68.648 0.282 RESID 251 (T): H 8.340 8.340 8.409 -0.069 RESID 252 (T): N 119.251 119.251 118.621 0.630 RESID 252 (T): HA 3.940 3.940 3.948 -0.008 RESID 252 (T): C 175.333 175.333 176.383 -1.050 RESID 252 (T): CA 67.744 67.744 66.837 0.907 RESID 252 (T): CB 67.891 67.891 68.466 -0.575 RESID 252 (T): H 7.935 7.935 8.029 -0.094 RESID 253 (I): N 121.428 121.428 121.642 -0.214 RESID 253 (I): HA 3.211 3.211 3.504 -0.293 RESID 253 (I): C 176.478 176.478 177.822 -1.344 RESID 253 (I): CA 66.695 66.695 65.174 1.521 RESID 253 (I): CB 37.696 37.696 37.501 0.195 RESID 253 (I): H 8.262 8.262 8.407 -0.145 RESID 254 (S): N 112.268 112.268 113.106 -0.838 RESID 254 (S): HA 4.004 4.004 4.150 -0.146 RESID 254 (S): C 176.881 176.881 175.588 1.293 RESID 254 (S): CA 62.729 62.729 60.855 1.874 RESID 254 (S): CB 62.224 62.224 62.800 -0.576 RESID 254 (S): H 7.541 7.541 7.727 -0.186 RESID 255 (Q): N 120.823 120.823 118.366 2.457 RESID 255 (Q): HA 4.032 4.032 4.181 -0.149 RESID 255 (Q): C 177.840 177.840 178.724 -0.884 RESID 255 (Q): CA 58.907 58.907 57.549 1.358 RESID 255 (Q): CB 28.839 28.839 28.540 0.299 RESID 255 (Q): H 8.006 8.006 7.182 0.824 RESID 256 (A): N 121.072 121.072 122.490 -1.418 RESID 256 (A): HA 3.977 3.977 4.136 -0.159 RESID 256 (A): C 179.612 179.612 177.848 1.764 RESID 256 (A): CA 54.335 54.335 54.404 -0.069 RESID 256 (A): CB 18.375 18.375 18.433 -0.058 RESID 256 (A): H 8.134 8.134 7.958 0.176 RESID 257 (L): N 113.604 113.604 115.417 -1.813 RESID 257 (L): HA 4.238 4.238 4.534 -0.296 RESID 257 (L): C 177.969 177.969 176.522 1.447 RESID 257 (L): CA 55.244 55.244 54.049 1.195 RESID 257 (L): CB 41.765 41.765 41.583 0.182 RESID 257 (L): H 7.543 7.543 7.765 -0.222 RESID 258 (F): N 120.976 120.976 121.650 -0.674 RESID 258 (F): HA 4.353 4.353 4.122 0.231 RESID 258 (F): C 176.674 176.674 175.540 1.134 RESID 258 (F): CA 59.971 59.971 60.704 -0.733 RESID 258 (F): CB 39.406 39.406 40.443 -1.037 RESID 258 (F): H 7.811 7.811 7.843 -0.032 RESID 259 (F): N 118.973 118.973 113.745 5.228 RESID 259 (F): HA 4.447 4.447 4.687 -0.240 RESID 259 (F): C 175.922 175.922 176.168 -0.246 RESID 259 (F): CA 58.741 58.741 57.388 1.353 RESID 259 (F): CB 39.051 39.051 39.582 -0.531 RESID 259 (F): H 8.063 8.063 8.067 -0.004 RESID 260 (Q): N 120.280 120.280 118.926 1.354 RESID 260 (Q): HA 4.200 4.200 4.269 -0.069 RESID 260 (Q): C 175.597 175.597 176.139 -0.542 RESID 260 (Q): CA 56.408 56.408 57.029 -0.621 RESID 260 (Q): CB 29.460 29.460 29.003 0.457 RESID 260 (Q): H 7.779 7.779 8.705 -0.926 RESID 261 (N): N 118.743 118.743 116.640 2.103 RESID 261 (N): HA 4.710 4.710 4.720 -0.010 RESID 261 (N): C 174.821 174.821 174.573 0.248 RESID 261 (N): CA 53.285 53.285 52.863 0.422 RESID 261 (N): CB 39.375 39.375 39.023 0.352 RESID 261 (N): H 8.145 8.145 7.886 0.259 RESID 262 (S): N 117.080 117.080 116.395 0.685 RESID 262 (S): HA 4.700 4.700 4.768 -0.068 RESID 262 (S): CA 56.504 56.504 59.158 -2.654 RESID 262 (S): CB 63.352 63.352 63.408 -0.056 RESID 262 (S): H 8.115 8.115 8.518 -0.403 RESID 263 (P): HA 4.486 4.486 4.581 -0.095 RESID 263 (P): C 177.114 177.114 176.155 0.959 RESID 263 (P): CA 63.435 63.435 63.937 -0.501 RESID 263 (P): CB 32.326 32.326 32.048 0.278 RESID 264 (T): N 113.992 113.992 115.537 -1.545 RESID 264 (T): HA 4.308 4.308 4.414 -0.106 RESID 264 (T): C 174.137 174.137 172.499 1.638 RESID 264 (T): CA 61.855 61.855 61.549 0.306 RESID 264 (T): CB 69.866 69.866 70.363 -0.497 RESID 264 (T): H 8.133 8.133 7.581 0.552 RESID 265 (A): N 127.501 127.501 128.200 -0.699 RESID 265 (A): HA 4.411 4.411 4.777 -0.366 RESID 265 (A): C 176.579 176.579 175.884 0.695 RESID 265 (A): CA 52.571 52.571 50.900 1.671 RESID 265 (A): CB 19.452 19.452 21.006 -1.554 RESID 265 (A): H 8.221 8.221 8.193 0.028 N HA C CA CB H RESID 140 (M): -3.352 -0.150 0.982 2.513 3.134 -0.318 RESID 141 (G): 1.479 ----- 0.518 1.007 ----- 0.887 RESID 142 (S): -0.956 0.314 -0.614 -0.267 1.136 -0.238 RESID 143 (T): 2.382 0.227 -3.046 -1.246 0.650 2.000 RESID 144 (N): -4.873 0.378 1.172 -1.968 0.029 0.181 RESID 145 (V): 3.454 -0.070 0.607 0.924 -0.427 0.641 RESID 146 (L): 1.498 -0.131 -1.314 -0.060 0.499 -0.201 RESID 147 (I): -0.966 0.259 -0.093 0.327 2.010 -0.542 RESID 148 (I): -0.657 0.195 -0.375 -0.867 0.532 0.491 RESID 149 (E): -1.755 -0.455 -1.173 2.241 -1.959 0.097 RESID 150 (D): -2.178 0.203 -1.260 -1.258 0.409 0.135 RESID 151 (E): 6.808 0.297 ----- 0.145 -0.223 2.184 RESID 152 (P): ----- 0.196 0.353 -0.482 0.766 ----- RESID 153 (L): -1.177 0.095 1.074 0.311 0.558 0.983 RESID 154 (I): -0.273 0.199 -0.498 -1.270 -0.793 -0.670 RESID 155 (S): -1.091 -0.331 0.239 0.768 -0.712 0.103 RESID 156 (M): -2.555 -0.313 -0.568 0.053 0.555 0.597 RESID 157 (Q): -0.415 0.133 1.482 0.143 0.185 -0.321 RESID 158 (L): 0.199 0.120 -0.889 0.090 0.681 -0.049 RESID 159 (E): 1.437 -0.212 -0.512 0.421 0.530 0.515 RESID 160 (D): -1.424 -0.041 0.884 0.290 -0.301 0.085 RESID 161 (L): 1.040 0.028 1.385 0.807 0.831 -0.142 RESID 162 (V): 1.843 -0.319 1.103 2.827 0.389 0.586 RESID 163 (R): -1.512 0.075 -12.268 0.515 0.218 0.438 RESID 164 (S): 1.885 0.043 -0.099 0.408 -0.246 0.112 RESID 165 (L): 2.584 -0.000 -0.554 0.248 1.919 0.142 RESID 166 (G): 0.303 ----- -0.143 -0.631 ----- 0.095 RESID 167 (H): 1.142 -0.065 -0.041 0.245 0.725 -0.561 RESID 168 (D): -1.080 0.136 0.532 0.475 0.350 -0.355 RESID 169 (I): 0.220 0.124 0.628 -0.977 -0.531 0.616 RESID 170 (A): 2.337 -0.740 -0.001 0.181 -0.933 0.271 RESID 171 (G): -0.917 ----- -0.964 -0.324 ----- -0.242 RESID 172 (T): 0.552 0.083 0.078 -0.205 -0.684 -0.063 RESID 173 (A): -1.480 -0.227 -0.838 -0.137 0.414 0.090 RESID 174 (A): -3.652 -0.192 -1.243 -1.805 2.083 -0.770 RESID 175 (T): -2.798 -0.418 -1.101 0.154 1.548 -0.286 RESID 176 (R): 3.385 -0.260 0.214 -0.638 1.275 0.475 RESID 177 (T): 1.240 -0.232 -0.234 -0.028 0.741 0.561 RESID 178 (Q): -1.034 0.177 1.157 -0.086 0.402 -0.047 RESID 179 (A): 1.728 -0.121 -1.902 0.372 -0.244 0.226 RESID 180 (Q): -0.436 0.039 0.901 -0.187 -0.711 -0.363 RESID 181 (E): -0.266 -0.032 0.277 -0.104 0.408 -0.037 RESID 182 (A): -0.784 0.141 1.447 -0.176 -0.113 -0.266 RESID 183 (V): -0.491 -0.320 -1.280 -0.019 0.139 0.034 RESID 184 (A): -1.306 0.035 -0.114 -0.628 -0.350 -0.641 RESID 185 (K): -0.925 -0.121 -0.046 0.639 0.397 -0.513 RESID 186 (E): -0.015 -0.176 -1.515 0.061 0.254 -0.650 RESID 187 (K): -0.876 -0.281 ----- 0.649 -0.016 -0.196 RESID 188 (P): ----- -0.115 -1.489 -0.359 0.533 ----- RESID 189 (G): -0.566 ----- -0.268 0.016 ----- 0.008 RESID 190 (L): -2.237 -0.561 -0.297 -0.173 -0.681 -0.060 RESID 191 (V): 3.031 -0.132 -0.637 0.476 -0.545 -0.644 RESID 192 (L): 2.864 -0.227 -0.273 0.750 -3.275 -0.375 RESID 193 (A): 2.954 -0.096 -0.245 0.450 -0.345 0.776 RESID 194 (D): 3.205 0.033 -3.680 0.080 -0.067 0.429 RESID 195 (I): -3.603 -0.063 -0.268 3.046 0.832 1.244 RESID 196 (Q): -0.177 0.098 -0.365 0.400 -0.878 -0.211 RESID 197 (L): 2.130 0.067 2.278 1.846 -5.776 -0.267 RESID 198 (A): -5.259 0.009 -0.067 1.680 1.631 -1.121 RESID 199 (D): -3.333 0.226 -0.231 -2.206 -1.166 0.249 RESID 200 (G): 0.668 ----- 0.242 0.049 ----- 0.038 RESID 201 (S): 0.574 -0.094 -2.248 1.311 -0.069 -0.136 RESID 202 (S): -7.688 0.380 1.276 -3.565 0.935 0.391 RESID 203 (G): 5.051 ----- 0.421 -0.710 ----- 2.220 RESID 204 (I): -1.579 -0.252 0.808 1.097 0.412 0.195 RESID 205 (D): -1.251 -0.014 -0.451 0.033 -0.889 -1.108 RESID 206 (A): -3.142 0.365 -0.385 -0.785 -0.085 0.561 RESID 207 (V): -1.202 -0.105 -0.842 0.949 0.805 -0.212 RESID 208 (E): 2.035 -0.003 1.290 0.618 -0.212 -0.326 RESID 209 (D): 0.187 -0.132 0.741 0.170 -0.426 0.609 RESID 210 (I): 0.831 0.082 -0.002 1.035 0.836 -0.056 RESID 211 (L): 3.155 0.472 -4.086 -0.025 -0.358 0.517 RESID 212 (G): -0.342 ----- -0.253 0.255 ----- 0.066 RESID 213 (Q): -0.488 -0.101 -0.314 0.436 1.397 0.165 RESID 214 (F): -1.494 0.063 -2.310 -1.218 0.669 0.241 RESID 215 (D): -2.868 -0.312 1.342 0.160 -1.124 -0.695 RESID 216 (V): -1.604 0.302 ----- -0.300 -0.508 -1.276 RESID 217 (P): ----- -0.043 -0.057 0.213 -0.507 ----- RESID 218 (V): -1.117 -0.326 0.929 0.053 0.690 -0.061 RESID 219 (I): 1.529 -0.178 1.012 -0.453 0.272 0.321 RESID 220 (F): -0.677 0.336 -0.188 1.427 2.948 -1.126 RESID 221 (I): -2.140 0.057 -0.069 0.103 -0.312 0.132 RESID 222 (T): -5.769 0.578 -0.248 -1.563 -2.117 -0.965 RESID 223 (A): 5.636 0.052 -0.255 0.471 0.385 1.011 RESID 224 (Y): 1.446 0.380 ----- 0.797 1.234 2.341 RESID 225 (P): ----- -0.320 -0.347 -0.065 0.063 ----- RESID 226 (E): 3.004 0.022 0.258 0.362 -0.948 1.468 RESID 227 (R): 0.636 -0.026 -0.555 0.233 0.013 0.385 RESID 228 (L): -1.201 -0.038 -2.217 -1.103 0.818 0.054 RESID 229 (L): 2.223 0.413 -0.831 -2.323 -0.814 -0.099 RESID 230 (T): -0.112 -0.118 0.303 0.549 0.369 0.095 RESID 231 (G): -0.262 ----- -0.173 -1.121 ----- 0.861 RESID 232 (D): 2.048 -0.126 -1.203 -0.209 -0.590 0.108 RESID 233 (R): 0.187 0.030 ----- -2.197 1.823 -0.534 RESID 234 (P): ----- -0.169 0.347 0.270 0.033 ----- RESID 235 (E): 3.292 -0.254 ----- 1.495 -1.130 0.347 RESID 236 (P): ----- 0.179 -0.523 -0.409 -0.213 ----- RESID 237 (T): 2.069 -0.151 -0.279 0.625 0.250 -0.435 RESID 238 (Y): -1.203 0.279 0.020 -0.904 0.708 0.097 RESID 239 (L): 0.631 -0.048 -0.734 0.298 0.990 -0.013 RESID 240 (V): 1.387 -0.158 -0.417 0.048 -0.112 0.433 RESID 241 (T): -2.217 -0.384 0.786 0.788 -0.738 -0.435 RESID 242 (K): -1.830 -0.524 ----- 0.267 1.524 -0.589 RESID 243 (P): ----- 0.205 0.363 -0.439 2.317 ----- RESID 244 (F): -0.712 0.318 -0.324 -1.671 1.719 0.584 RESID 245 (Q): -1.378 0.167 1.143 -1.122 -0.146 0.297 RESID 246 (E): 0.400 -0.218 0.289 1.271 0.075 0.212 RESID 247 (S): -1.516 -0.224 0.099 0.396 -1.226 0.538 RESID 248 (T): -0.317 0.050 0.473 -0.326 0.201 -0.772 RESID 249 (V): 1.215 -0.162 -0.648 0.736 0.138 -0.787 RESID 250 (R): -0.447 -0.114 -0.493 1.001 0.725 0.361 RESID 251 (T): -1.199 0.021 -0.054 -0.714 0.282 -0.069 RESID 252 (T): 0.630 -0.008 -1.050 0.907 -0.575 -0.094 RESID 253 (I): -0.214 -0.293 -1.344 1.521 0.195 -0.145 RESID 254 (S): -0.838 -0.146 1.293 1.874 -0.576 -0.186 RESID 255 (Q): 2.457 -0.149 -0.884 1.358 0.299 0.824 RESID 256 (A): -1.418 -0.159 1.764 -0.069 -0.058 0.176 RESID 257 (L): -1.813 -0.296 1.447 1.195 0.182 -0.222 RESID 258 (F): -0.674 0.231 1.134 -0.733 -1.037 -0.032 RESID 259 (F): 5.228 -0.240 -0.246 1.353 -0.531 -0.004 RESID 260 (Q): 1.354 -0.069 -0.542 -0.621 0.457 -0.926 RESID 261 (N): 2.103 -0.010 0.248 0.422 0.352 0.259 RESID 262 (S): 0.685 -0.068 ----- -2.654 -0.056 -0.403 RESID 263 (P): ----- -0.095 0.959 -0.501 0.278 ----- RESID 264 (T): -1.545 -0.106 1.638 0.306 -0.497 0.552 RESID 265 (A): -0.699 -0.366 0.695 1.671 -1.554 0.028 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 118 Average Difference: 0.042 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 135 Average Difference: 0.015 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.539 ppm Count: 119 Average Difference: 0.218 +/- 1.530 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 127 Average Difference: -0.094 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 119 Average Difference: -0.105 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 118 Average Difference: -0.084 +/- 0.639 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.418 -0.046 RESID 139 (A): C 177.850 177.850 178.162 -0.312 RESID 139 (A): CA 52.408 52.408 52.541 -0.133 RESID 139 (A): CB 19.579 19.579 19.045 0.534 RESID 140 (M): N 120.049 120.049 119.655 0.394 RESID 140 (M): HA 4.421 4.421 4.056 0.365 RESID 140 (M): C 176.756 176.756 175.373 1.383 RESID 140 (M): CA 56.070 56.070 55.838 0.232 RESID 140 (M): CB 32.650 32.650 32.594 0.056 RESID 140 (M): H 8.572 8.572 8.881 -0.309 RESID 141 (G): N 111.347 111.347 105.111 6.236 RESID 141 (G): C 173.854 173.854 172.935 0.919 RESID 141 (G): CA 45.331 45.331 44.559 0.772 RESID 141 (G): H 8.515 8.515 7.448 1.067 RESID 142 (S): N 116.088 116.088 117.913 -1.825 RESID 142 (S): HA 4.741 4.741 4.828 -0.087 RESID 142 (S): C 174.411 174.411 174.527 -0.116 RESID 142 (S): CA 58.188 58.188 57.571 0.617 RESID 142 (S): CB 64.751 64.751 64.776 -0.025 RESID 142 (S): H 7.980 7.980 8.366 -0.386 RESID 143 (T): N 123.817 123.817 120.147 3.670 RESID 143 (T): HA 4.594 4.594 4.363 0.231 RESID 143 (T): C 171.685 171.685 174.289 -2.604 RESID 143 (T): CA 61.526 61.526 62.517 -0.991 RESID 143 (T): CB 69.918 69.918 68.769 1.149 RESID 143 (T): H 10.544 10.544 8.628 1.916 RESID 144 (N): N 121.522 121.522 126.142 -4.620 RESID 144 (N): HA 5.129 5.129 4.940 0.189 RESID 144 (N): C 174.936 174.936 174.052 0.884 RESID 144 (N): CA 51.150 51.150 52.141 -0.991 RESID 144 (N): CB 38.750 38.750 39.331 -0.581 RESID 144 (N): H 8.838 8.838 8.596 0.242 RESID 145 (V): N 124.198 124.198 119.700 4.498 RESID 145 (V): HA 4.600 4.600 4.854 -0.254 RESID 145 (V): C 175.930 175.930 174.830 1.100 RESID 145 (V): CA 62.186 62.186 60.683 1.503 RESID 145 (V): CB 34.662 34.662 35.263 -0.601 RESID 145 (V): H 9.008 9.008 8.855 0.153 RESID 146 (L): N 131.305 131.305 129.029 2.276 RESID 146 (L): HA 4.951 4.951 4.912 0.039 RESID 146 (L): C 173.573 173.573 174.769 -1.196 RESID 146 (L): CA 53.505 53.505 53.689 -0.184 RESID 146 (L): CB 44.500 44.500 43.539 0.961 RESID 146 (L): H 8.785 8.785 8.779 0.006 RESID 147 (I): N 127.623 127.623 128.850 -1.227 RESID 147 (I): HA 4.497 4.497 4.217 0.280 RESID 147 (I): C 174.228 174.228 174.601 -0.373 RESID 147 (I): CA 61.109 61.109 60.931 0.178 RESID 147 (I): CB 40.243 40.243 37.787 2.456 RESID 147 (I): H 8.198 8.198 9.105 -0.907 RESID 148 (I): N 128.919 128.919 129.101 -0.182 RESID 148 (I): HA 4.957 4.957 4.864 0.093 RESID 148 (I): C 174.672 174.672 174.973 -0.301 RESID 148 (I): CA 59.822 59.822 60.540 -0.718 RESID 148 (I): CB 38.309 38.309 37.769 0.540 RESID 148 (I): H 9.375 9.375 9.023 0.352 RESID 149 (E): N 126.260 126.260 127.709 -1.449 RESID 149 (E): HA 4.196 4.196 4.650 -0.454 RESID 149 (E): C 173.474 173.474 174.993 -1.519 RESID 149 (E): CA 57.720 57.720 55.090 2.630 RESID 149 (E): CB 30.857 30.857 33.020 -2.163 RESID 149 (E): H 8.396 8.396 8.183 0.213 RESID 150 (D): N 124.627 124.627 125.912 -1.285 RESID 150 (D): HA 4.698 4.698 4.572 0.126 RESID 150 (D): C 175.705 175.705 176.710 -1.005 RESID 150 (D): CA 54.449 54.449 55.588 -1.139 RESID 150 (D): CB 42.112 42.112 41.493 0.619 RESID 150 (D): H 8.983 8.983 8.709 0.274 RESID 151 (E): N 127.248 127.248 120.324 6.924 RESID 151 (E): HA 4.805 4.805 4.670 0.135 RESID 151 (E): CA 54.820 54.820 53.813 1.007 RESID 151 (E): CB 29.553 29.553 30.091 -0.538 RESID 151 (E): H 10.377 10.377 8.491 1.886 RESID 152 (P): HA 4.438 4.438 4.261 0.177 RESID 152 (P): C 178.672 178.672 178.225 0.447 RESID 152 (P): CA 65.091 65.091 65.488 -0.397 RESID 152 (P): CB 32.596 32.596 31.880 0.716 RESID 153 (L): N 116.564 116.564 116.116 0.448 RESID 153 (L): HA 4.163 4.163 4.106 0.057 RESID 153 (L): C 180.216 180.216 179.234 0.982 RESID 153 (L): CA 58.354 58.354 57.656 0.698 RESID 153 (L): CB 41.717 41.717 41.655 0.062 RESID 153 (L): H 8.896 8.896 8.289 0.607 RESID 154 (I): N 117.753 117.753 119.313 -1.560 RESID 154 (I): HA 4.078 4.078 3.885 0.193 RESID 154 (I): C 177.900 177.900 177.811 0.089 RESID 154 (I): CA 62.874 62.874 64.631 -1.757 RESID 154 (I): CB 36.800 36.800 37.736 -0.936 RESID 154 (I): H 7.110 7.110 7.534 -0.424 RESID 155 (S): N 115.948 115.948 117.825 -1.877 RESID 155 (S): HA 3.817 3.817 4.193 -0.376 RESID 155 (S): C 176.890 176.890 176.832 0.058 RESID 155 (S): CA 62.662 62.662 61.903 0.759 RESID 155 (S): CB 62.218 62.218 62.667 -0.449 RESID 155 (S): H 8.648 8.648 8.480 0.168 RESID 156 (M): N 118.403 118.403 118.650 -0.247 RESID 156 (M): HA 4.218 4.218 4.558 -0.340 RESID 156 (M): C 177.999 177.999 178.477 -0.478 RESID 156 (M): CA 59.139 59.139 56.432 2.707 RESID 156 (M): CB 33.131 33.131 31.236 1.895 RESID 156 (M): H 8.511 8.511 8.616 -0.105 RESID 157 (Q): N 120.125 120.125 120.437 -0.312 RESID 157 (Q): HA 4.214 4.214 4.184 0.030 RESID 157 (Q): C 179.832 179.832 178.441 1.391 RESID 157 (Q): CA 59.096 59.096 58.683 0.413 RESID 157 (Q): CB 28.500 28.500 28.190 0.310 RESID 157 (Q): H 7.428 7.428 7.587 -0.159 RESID 158 (L): N 119.948 119.948 119.920 0.028 RESID 158 (L): HA 4.010 4.010 3.867 0.143 RESID 158 (L): C 178.184 178.184 179.029 -0.845 RESID 158 (L): CA 57.949 57.949 57.928 0.021 RESID 158 (L): CB 42.155 42.155 41.474 0.681 RESID 158 (L): H 8.605 8.605 8.664 -0.059 RESID 159 (E): N 121.338 121.338 119.376 1.962 RESID 159 (E): HA 3.649 3.649 3.880 -0.231 RESID 159 (E): C 178.262 178.262 179.004 -0.742 RESID 159 (E): CA 60.368 60.368 59.755 0.613 RESID 159 (E): CB 29.903 29.903 29.224 0.679 RESID 159 (E): H 8.958 8.958 8.084 0.874 RESID 160 (D): N 118.294 118.294 120.210 -1.916 RESID 160 (D): HA 4.345 4.345 4.421 -0.076 RESID 160 (D): C 179.444 179.444 178.527 0.917 RESID 160 (D): CA 57.459 57.459 57.103 0.355 RESID 160 (D): CB 40.550 40.550 40.944 -0.395 RESID 160 (D): H 8.141 8.141 7.735 0.406 RESID 161 (L): N 122.359 122.359 120.292 2.067 RESID 161 (L): HA 4.121 4.121 3.992 0.129 RESID 161 (L): C 180.241 180.241 179.107 1.134 RESID 161 (L): CA 58.595 58.595 57.915 0.680 RESID 161 (L): CB 42.630 42.630 42.211 0.419 RESID 161 (L): H 8.103 8.103 8.127 -0.024 RESID 162 (V): N 120.495 120.495 117.449 3.046 RESID 162 (V): HA 3.450 3.450 3.785 -0.335 RESID 162 (V): C 178.671 178.671 177.216 1.455 RESID 162 (V): CA 67.731 67.731 64.966 2.765 RESID 162 (V): CB 31.807 31.807 31.982 -0.175 RESID 162 (V): H 8.832 8.832 8.228 0.604 RESID 163 (R): N 119.183 119.183 120.757 -1.574 RESID 163 (R): HA 4.525 4.525 4.391 0.134 RESID 163 (R): C 166.849 166.849 179.080 -12.231 RESID 163 (R): CA 59.766 59.766 59.155 0.611 RESID 163 (R): CB 30.068 30.068 29.974 0.094 RESID 163 (R): H 8.540 8.540 7.964 0.576 RESID 164 (S): N 118.241 118.241 115.356 2.885 RESID 164 (S): HA 4.327 4.327 4.230 0.097 RESID 164 (S): C 175.629 175.629 175.497 0.132 RESID 164 (S): CA 61.533 61.533 61.011 0.522 RESID 164 (S): CB 62.569 62.569 63.171 -0.602 RESID 164 (S): H 8.370 8.370 8.184 0.186 RESID 165 (L): N 121.488 121.488 119.146 2.342 RESID 165 (L): HA 4.292 4.292 4.242 0.050 RESID 165 (L): C 176.511 176.511 176.778 -0.267 RESID 165 (L): CA 54.762 54.762 54.659 0.103 RESID 165 (L): CB 43.578 43.578 42.010 1.568 RESID 165 (L): H 7.284 7.284 7.073 0.211 RESID 166 (G): N 106.004 106.004 106.169 -0.165 RESID 166 (G): C 173.663 173.663 174.081 -0.418 RESID 166 (G): CA 44.759 44.759 45.303 -0.544 RESID 166 (G): H 7.894 7.894 7.834 0.060 RESID 167 (H): N 119.094 119.094 117.284 1.810 RESID 167 (H): HA 5.035 5.035 5.014 0.021 RESID 167 (H): C 174.072 174.072 174.198 -0.126 RESID 167 (H): CA 55.259 55.259 54.741 0.518 RESID 167 (H): CB 32.622 32.622 32.184 0.438 RESID 167 (H): H 7.023 7.023 7.617 -0.595 RESID 168 (D): N 118.751 118.751 119.885 -1.134 RESID 168 (D): HA 5.031 5.031 4.965 0.066 RESID 168 (D): C 175.156 175.156 175.556 -0.400 RESID 168 (D): CA 52.554 52.554 52.847 -0.293 RESID 168 (D): CB 44.032 44.032 44.430 -0.398 RESID 168 (D): H 8.507 8.507 8.308 0.199 RESID 169 (I): N 120.694 120.694 120.562 0.132 RESID 169 (I): HA 4.634 4.634 4.520 0.114 RESID 169 (I): C 176.435 176.435 176.181 0.254 RESID 169 (I): CA 58.223 58.223 59.370 -1.147 RESID 169 (I): CB 37.254 37.254 36.660 0.594 RESID 169 (I): H 8.907 8.907 8.489 0.418 RESID 170 (A): N 131.903 131.903 129.286 2.617 RESID 170 (A): HA 4.232 4.232 4.726 -0.494 RESID 170 (A): C 177.231 177.231 177.091 0.140 RESID 170 (A): CA 52.666 52.666 52.423 0.243 RESID 170 (A): CB 19.713 19.713 20.547 -0.834 RESID 170 (A): H 9.123 9.123 8.753 0.370 RESID 171 (G): N 102.879 102.879 103.644 -0.765 RESID 171 (G): C 170.564 170.564 171.571 -1.007 RESID 171 (G): CA 44.739 44.739 44.977 -0.238 RESID 171 (G): H 7.147 7.147 7.349 -0.202 RESID 172 (T): N 112.386 112.386 113.747 -1.361 RESID 172 (T): HA 5.365 5.365 5.332 0.033 RESID 172 (T): C 173.404 173.404 173.675 -0.271 RESID 172 (T): CA 59.777 59.777 59.995 -0.218 RESID 172 (T): CB 70.548 70.548 70.661 -0.113 RESID 172 (T): H 8.192 8.192 8.304 -0.112 RESID 173 (A): N 124.898 124.898 127.282 -2.384 RESID 173 (A): HA 4.742 4.742 4.803 -0.061 RESID 173 (A): C 174.821 174.821 175.858 -1.037 RESID 173 (A): CA 50.742 50.742 51.699 -0.957 RESID 173 (A): CB 22.414 22.414 21.629 0.785 RESID 173 (A): H 8.978 8.978 9.012 -0.034 RESID 174 (A): N 120.742 120.742 124.524 -3.782 RESID 174 (A): HA 4.311 4.311 4.352 -0.041 RESID 174 (A): C 175.031 175.031 176.630 -1.599 RESID 174 (A): CA 51.389 51.389 53.254 -1.865 RESID 174 (A): CB 21.526 21.526 19.180 2.346 RESID 174 (A): H 8.696 8.696 8.663 0.033 RESID 175 (T): N 103.075 103.075 106.645 -3.570 RESID 175 (T): HA 4.440 4.440 4.676 -0.236 RESID 175 (T): C 173.587 173.587 174.499 -0.912 RESID 175 (T): CA 59.317 59.317 58.880 0.437 RESID 175 (T): CB 73.424 73.424 72.099 1.325 RESID 175 (T): H 7.169 7.169 7.141 0.028 RESID 176 (R): N 124.671 124.671 121.387 3.284 RESID 176 (R): HA 3.797 3.797 4.068 -0.271 RESID 176 (R): C 177.830 177.830 177.636 0.194 RESID 176 (R): CA 59.852 59.852 60.470 -0.618 RESID 176 (R): CB 31.614 31.614 30.368 1.246 RESID 176 (R): H 8.790 8.790 8.333 0.457 RESID 177 (T): N 116.553 116.553 115.626 0.927 RESID 177 (T): HA 3.931 3.931 4.292 -0.361 RESID 177 (T): C 176.711 176.711 176.979 -0.268 RESID 177 (T): CA 66.718 66.718 66.358 0.360 RESID 177 (T): CB 68.840 68.840 68.151 0.689 RESID 177 (T): H 8.855 8.855 8.367 0.488 RESID 178 (Q): N 119.534 119.534 120.361 -0.827 RESID 178 (Q): HA 4.184 4.184 4.042 0.142 RESID 178 (Q): C 179.349 179.349 178.163 1.186 RESID 178 (Q): CA 58.844 58.844 58.888 -0.044 RESID 178 (Q): CB 28.925 28.925 28.403 0.522 RESID 178 (Q): H 7.977 7.977 7.695 0.282 RESID 179 (A): N 124.380 124.380 122.610 1.770 RESID 179 (A): HA 3.844 3.844 3.983 -0.139 RESID 179 (A): C 177.875 177.875 179.821 -1.946 RESID 179 (A): CA 55.636 55.636 55.241 0.395 RESID 179 (A): CB 17.738 17.738 18.014 -0.276 RESID 179 (A): H 8.059 8.059 7.636 0.423 RESID 180 (Q): N 117.680 117.680 118.153 -0.473 RESID 180 (Q): HA 3.967 3.967 3.909 0.058 RESID 180 (Q): C 179.868 179.868 179.071 0.797 RESID 180 (Q): CA 58.799 58.799 59.117 -0.318 RESID 180 (Q): CB 27.969 27.969 28.669 -0.700 RESID 180 (Q): H 7.906 7.906 8.557 -0.651 RESID 181 (E): N 119.073 119.073 119.166 -0.093 RESID 181 (E): HA 4.017 4.017 4.104 -0.087 RESID 181 (E): C 179.128 179.128 178.855 0.273 RESID 181 (E): CA 58.951 58.951 58.850 0.101 RESID 181 (E): CB 29.706 29.706 29.342 0.364 RESID 181 (E): H 8.000 8.000 8.129 -0.129 RESID 182 (A): N 121.523 121.523 123.191 -1.668 RESID 182 (A): HA 4.178 4.178 4.040 0.138 RESID 182 (A): C 181.080 181.080 179.416 1.664 RESID 182 (A): CA 55.304 55.304 55.488 -0.184 RESID 182 (A): CB 18.519 18.519 18.440 0.079 RESID 182 (A): H 8.129 8.129 8.475 -0.346 RESID 183 (V): N 115.121 115.121 117.942 -2.821 RESID 183 (V): HA 4.338 4.338 4.475 -0.137 RESID 183 (V): C 176.212 176.212 177.299 -1.087 RESID 183 (V): CA 63.837 63.837 64.306 -0.469 RESID 183 (V): CB 31.623 31.623 31.569 0.054 RESID 183 (V): H 7.878 7.878 8.346 -0.468 RESID 184 (A): N 120.894 120.894 121.539 -0.645 RESID 184 (A): HA 4.192 4.192 4.192 0.000 RESID 184 (A): C 179.232 179.232 178.681 0.551 RESID 184 (A): CA 53.883 53.883 54.304 -0.421 RESID 184 (A): CB 18.519 18.519 18.831 -0.312 RESID 184 (A): H 7.390 7.390 7.752 -0.362 RESID 185 (K): N 116.551 116.551 117.651 -1.100 RESID 185 (K): HA 4.228 4.228 4.277 -0.049 RESID 185 (K): C 176.737 176.737 177.003 -0.266 RESID 185 (K): CA 57.988 57.988 57.871 0.117 RESID 185 (K): CB 33.779 33.779 33.570 0.209 RESID 185 (K): H 7.263 7.263 7.755 -0.492 RESID 186 (E): N 119.167 119.167 119.989 -0.822 RESID 186 (E): HA 4.298 4.298 4.430 -0.132 RESID 186 (E): C 173.007 173.007 174.425 -1.418 RESID 186 (E): CA 55.551 55.551 55.229 0.322 RESID 186 (E): CB 32.828 32.828 32.466 0.362 RESID 186 (E): H 7.798 7.798 8.366 -0.568 RESID 187 (K): N 126.758 126.758 128.256 -1.498 RESID 187 (K): HA 4.107 4.107 4.319 -0.212 RESID 187 (K): CA 54.033 54.033 53.453 0.580 RESID 187 (K): CB 32.495 32.495 32.464 0.031 RESID 187 (K): H 8.374 8.374 8.537 -0.163 RESID 188 (P): HA 4.513 4.513 4.727 -0.214 RESID 188 (P): C 175.011 175.011 176.364 -1.353 RESID 188 (P): CA 62.047 62.047 62.046 0.001 RESID 188 (P): CB 32.894 32.894 32.688 0.206 RESID 189 (G): N 106.410 106.410 106.906 -0.496 RESID 189 (G): C 172.966 172.966 173.271 -0.305 RESID 189 (G): CA 44.584 44.584 44.578 0.006 RESID 189 (G): H 8.805 8.805 8.741 0.064 RESID 190 (L): N 117.555 117.555 120.044 -2.489 RESID 190 (L): HA 4.451 4.451 4.902 -0.451 RESID 190 (L): C 173.638 173.638 173.915 -0.277 RESID 190 (L): CA 54.929 54.929 54.972 -0.043 RESID 190 (L): CB 44.702 44.702 45.540 -0.838 RESID 190 (L): H 7.198 7.198 7.282 -0.084 RESID 191 (V): N 126.262 126.262 122.534 3.728 RESID 191 (V): HA 4.893 4.893 4.743 0.150 RESID 191 (V): C 173.150 173.150 173.394 -0.244 RESID 191 (V): CA 60.780 60.780 60.824 -0.044 RESID 191 (V): CB 35.013 35.013 35.485 -0.472 RESID 191 (V): H 8.219 8.219 8.917 -0.698 RESID 192 (L): N 128.115 128.115 126.696 1.419 RESID 192 (L): HA 5.109 5.109 5.472 -0.363 RESID 192 (L): C 175.079 175.079 174.316 0.763 RESID 192 (L): CA 53.229 53.229 52.453 0.776 RESID 192 (L): CB 41.659 41.659 45.687 -4.028 RESID 192 (L): H 8.764 8.764 9.069 -0.305 RESID 193 (A): N 125.628 125.628 126.914 -1.286 RESID 193 (A): HA 5.128 5.128 5.411 -0.283 RESID 193 (A): C 174.921 174.921 175.190 -0.269 RESID 193 (A): CA 51.887 51.887 51.206 0.681 RESID 193 (A): CB 22.181 22.181 22.671 -0.489 RESID 193 (A): H 8.931 8.931 8.358 0.573 RESID 194 (D): N 124.084 124.084 120.333 3.751 RESID 194 (D): HA 5.387 5.387 5.338 0.049 RESID 194 (D): C 173.671 173.671 177.012 -3.341 RESID 194 (D): CA 52.041 52.041 52.361 -0.320 RESID 194 (D): CB 44.040 44.040 44.106 -0.066 RESID 194 (D): H 8.505 8.505 8.055 0.450 RESID 195 (I): N 117.147 117.147 119.769 -2.622 RESID 195 (I): HA 4.068 4.068 4.285 -0.217 RESID 195 (I): C 176.745 176.745 176.640 0.105 RESID 195 (I): CA 65.553 65.553 62.151 3.402 RESID 195 (I): CB 39.109 39.109 38.490 0.619 RESID 195 (I): H 9.353 9.353 8.054 1.299 RESID 196 (Q): N 121.376 121.376 120.760 0.616 RESID 196 (Q): HA 4.553 4.553 4.576 -0.023 RESID 196 (Q): C 174.436 174.436 175.297 -0.861 RESID 196 (Q): CA 56.069 56.069 54.879 1.190 RESID 196 (Q): CB 28.371 28.371 29.020 -0.649 RESID 196 (Q): H 8.454 8.454 7.811 0.643 RESID 197 (L): N 127.637 127.637 125.567 2.070 RESID 197 (L): HA 4.655 4.655 4.539 0.116 RESID 197 (L): C 180.172 180.172 177.961 2.211 RESID 197 (L): CA 54.928 54.928 53.171 1.757 RESID 197 (L): CB 38.236 38.236 43.283 -5.047 RESID 197 (L): H 7.751 7.751 8.555 -0.804 RESID 198 (A): N 119.033 119.033 124.339 -5.306 RESID 198 (A): HA 4.112 4.112 4.129 -0.017 RESID 198 (A): C 178.275 178.275 178.213 0.062 RESID 198 (A): CA 56.750 56.750 54.908 1.842 RESID 198 (A): CB 20.333 20.333 18.809 1.524 RESID 198 (A): H 7.753 7.753 8.809 -1.056 RESID 199 (D): N 113.794 113.794 117.195 -3.401 RESID 199 (D): HA 4.746 4.746 4.466 0.280 RESID 199 (D): C 177.074 177.074 177.432 -0.358 RESID 199 (D): CA 52.247 52.247 54.679 -2.432 RESID 199 (D): CB 40.258 40.258 41.328 -1.070 RESID 199 (D): H 8.590 8.590 8.193 0.397 RESID 200 (G): N 107.706 107.706 106.550 1.156 RESID 200 (G): C 174.375 174.375 174.076 0.299 RESID 200 (G): CA 45.253 45.253 44.978 0.275 RESID 200 (G): H 7.755 7.755 7.920 -0.165 RESID 201 (S): N 115.397 115.397 114.661 0.736 RESID 201 (S): HA 4.333 4.333 4.498 -0.165 RESID 201 (S): C 172.199 172.199 174.188 -1.989 RESID 201 (S): CA 58.962 58.962 57.780 1.182 RESID 201 (S): CB 64.008 64.008 64.350 -0.342 RESID 201 (S): H 7.837 7.837 7.977 -0.140 RESID 202 (S): N 111.618 111.618 118.126 -6.508 RESID 202 (S): HA 5.530 5.530 5.301 0.229 RESID 202 (S): C 177.991 177.991 176.569 1.422 RESID 202 (S): CA 54.380 54.380 57.794 -3.414 RESID 202 (S): CB 64.986 64.986 64.158 0.828 RESID 202 (S): H 8.845 8.845 8.390 0.455 RESID 203 (G): N 118.568 118.568 114.042 4.526 RESID 203 (G): C 176.129 176.129 175.697 0.432 RESID 203 (G): CA 46.211 46.211 47.048 -0.837 RESID 203 (G): H 11.030 11.030 9.176 1.854 RESID 204 (I): N 119.896 119.896 121.296 -1.400 RESID 204 (I): HA 3.749 3.749 3.911 -0.162 RESID 204 (I): C 177.985 177.985 177.304 0.681 RESID 204 (I): CA 66.116 66.116 65.282 0.834 RESID 204 (I): CB 38.216 38.216 37.677 0.539 RESID 204 (I): H 8.056 8.056 8.043 0.013 RESID 205 (D): N 119.187 119.187 120.721 -1.534 RESID 205 (D): HA 4.386 4.386 4.598 -0.212 RESID 205 (D): C 177.677 177.677 178.613 -0.936 RESID 205 (D): CA 57.136 57.136 58.446 -1.310 RESID 205 (D): CB 39.672 39.672 40.318 -0.646 RESID 205 (D): H 6.743 6.743 7.670 -0.927 RESID 206 (A): N 119.203 119.203 122.776 -3.573 RESID 206 (A): HA 4.390 4.390 4.010 0.380 RESID 206 (A): C 179.159 179.159 179.356 -0.197 RESID 206 (A): CA 54.400 54.400 55.278 -0.878 RESID 206 (A): CB 18.530 18.530 18.510 0.020 RESID 206 (A): H 8.046 8.046 7.788 0.258 RESID 207 (V): N 117.439 117.439 118.763 -1.324 RESID 207 (V): HA 3.448 3.448 3.546 -0.098 RESID 207 (V): C 177.561 177.561 178.416 -0.855 RESID 207 (V): CA 67.581 67.581 66.585 0.995 RESID 207 (V): CB 31.701 31.701 30.956 0.745 RESID 207 (V): H 8.143 8.143 8.273 -0.130 RESID 208 (E): N 121.267 121.267 119.440 1.827 RESID 208 (E): HA 3.960 3.960 3.941 0.019 RESID 208 (E): C 180.253 180.253 179.005 1.248 RESID 208 (E): CA 60.142 60.142 59.572 0.570 RESID 208 (E): CB 28.984 28.984 29.223 -0.239 RESID 208 (E): H 8.269 8.269 8.585 -0.316 RESID 209 (D): N 120.452 120.452 120.083 0.369 RESID 209 (D): HA 4.225 4.225 4.367 -0.142 RESID 209 (D): C 179.720 179.720 179.054 0.666 RESID 209 (D): CA 57.255 57.255 57.221 0.034 RESID 209 (D): CB 40.434 40.434 40.850 -0.416 RESID 209 (D): H 8.406 8.406 7.969 0.437 RESID 210 (I): N 122.144 122.144 121.265 0.879 RESID 210 (I): HA 3.484 3.484 3.481 0.003 RESID 210 (I): C 177.600 177.600 177.540 0.060 RESID 210 (I): CA 66.071 66.071 64.741 1.330 RESID 210 (I): CB 38.759 38.759 38.114 0.645 RESID 210 (I): H 7.691 7.691 7.733 -0.042 RESID 211 (L): N 119.458 119.458 119.468 -0.010 RESID 211 (L): HA 4.912 4.912 4.573 0.339 RESID 211 (L): C 174.437 174.437 179.294 -4.857 RESID 211 (L): CA 56.148 56.148 56.608 -0.461 RESID 211 (L): CB 41.300 41.300 41.499 -0.199 RESID 211 (L): H 8.921 8.921 8.479 0.442 RESID 212 (G): N 104.269 104.269 105.659 -1.390 RESID 212 (G): C 174.184 174.184 174.617 -0.433 RESID 212 (G): CA 45.883 45.883 45.786 0.097 RESID 212 (G): H 7.728 7.728 7.923 -0.195 RESID 213 (Q): N 118.283 118.283 118.890 -0.607 RESID 213 (Q): HA 4.262 4.262 4.297 -0.035 RESID 213 (Q): C 175.443 175.443 175.563 -0.120 RESID 213 (Q): CA 56.735 56.735 56.607 0.128 RESID 213 (Q): CB 31.736 31.736 30.134 1.602 RESID 213 (Q): H 7.829 7.829 7.624 0.205 RESID 214 (F): N 117.348 117.348 116.848 0.500 RESID 214 (F): HA 4.784 4.784 4.909 -0.125 RESID 214 (F): C 172.379 172.379 174.044 -1.665 RESID 214 (F): CA 55.637 55.637 55.783 -0.146 RESID 214 (F): CB 41.110 41.110 40.983 0.127 RESID 214 (F): H 8.333 8.333 7.790 0.543 RESID 215 (D): N 118.416 118.416 120.060 -1.644 RESID 215 (D): HA 4.744 4.744 4.850 -0.106 RESID 215 (D): C 175.595 175.595 174.999 0.596 RESID 215 (D): CA 54.144 54.144 53.106 1.038 RESID 215 (D): CB 41.347 41.347 40.123 1.224 RESID 215 (D): H 8.277 8.277 8.697 -0.420 RESID 216 (V): N 121.240 121.240 121.908 -0.668 RESID 216 (V): HA 4.724 4.724 4.271 0.453 RESID 216 (V): CA 57.710 57.710 58.413 -0.703 RESID 216 (V): CB 34.908 34.908 34.393 0.515 RESID 216 (V): H 6.952 6.952 7.804 -0.852 RESID 217 (P): HA 4.573 4.573 4.541 0.032 RESID 217 (P): C 175.090 175.090 175.326 -0.236 RESID 217 (P): CA 62.826 62.826 62.787 0.039 RESID 217 (P): CB 31.918 31.918 32.314 -0.396 RESID 218 (V): N 120.582 120.582 123.058 -2.476 RESID 218 (V): HA 4.817 4.817 4.641 0.176 RESID 218 (V): C 174.878 174.878 175.081 -0.203 RESID 218 (V): CA 59.860 59.860 61.660 -1.800 RESID 218 (V): CB 35.950 35.950 34.476 1.474 RESID 218 (V): H 8.107 8.107 8.425 -0.318 RESID 219 (I): N 125.822 125.822 124.716 1.106 RESID 219 (I): HA 4.440 4.440 4.650 -0.210 RESID 219 (I): C 175.690 175.690 174.647 1.043 RESID 219 (I): CA 59.507 59.507 59.969 -0.462 RESID 219 (I): CB 40.480 40.480 39.943 0.537 RESID 219 (I): H 8.845 8.845 8.823 0.022 RESID 220 (F): N 126.126 126.126 127.475 -1.349 RESID 220 (F): HA 5.320 5.320 5.083 0.237 RESID 220 (F): C 175.260 175.260 175.211 0.049 RESID 220 (F): CA 58.438 58.438 56.581 1.857 RESID 220 (F): CB 41.983 41.983 39.190 2.793 RESID 220 (F): H 8.103 8.103 9.366 -1.263 RESID 221 (I): N 124.840 124.840 127.113 -2.273 RESID 221 (I): HA 5.361 5.361 5.195 0.166 RESID 221 (I): C 175.464 175.464 175.266 0.198 RESID 221 (I): CA 60.751 60.751 60.674 0.077 RESID 221 (I): CB 37.966 37.966 38.283 -0.317 RESID 221 (I): H 8.420 8.420 8.339 0.081 RESID 222 (T): N 115.843 115.843 120.730 -4.887 RESID 222 (T): HA 5.722 5.722 5.150 0.572 RESID 222 (T): C 172.587 172.587 173.240 -0.653 RESID 222 (T): CA 58.885 58.885 60.246 -1.361 RESID 222 (T): CB 69.908 69.908 71.979 -2.071 RESID 222 (T): H 8.005 8.005 8.758 -0.753 RESID 223 (A): N 131.836 131.836 126.205 5.631 RESID 223 (A): HA 4.498 4.498 4.444 0.054 RESID 223 (A): C 176.059 176.059 176.194 -0.135 RESID 223 (A): CA 52.033 52.033 51.374 0.659 RESID 223 (A): CB 19.680 19.680 19.233 0.447 RESID 223 (A): H 9.495 9.495 8.570 0.925 RESID 224 (Y): N 119.898 119.898 118.946 0.952 RESID 224 (Y): HA 5.250 5.250 4.892 0.358 RESID 224 (Y): CA 55.300 55.300 54.672 0.628 RESID 224 (Y): CB 38.830 38.830 37.956 0.874 RESID 224 (Y): H 9.707 9.707 7.478 2.229 RESID 225 (P): HA 3.880 3.880 4.178 -0.298 RESID 225 (P): C 177.772 177.772 178.289 -0.517 RESID 225 (P): CA 65.160 65.160 65.377 -0.217 RESID 225 (P): CB 32.014 32.014 31.801 0.213 RESID 226 (E): N 119.771 119.771 116.943 2.828 RESID 226 (E): HA 4.102 4.102 4.133 -0.031 RESID 226 (E): C 178.637 178.637 178.884 -0.247 RESID 226 (E): CA 59.149 59.149 58.681 0.468 RESID 226 (E): CB 27.440 27.440 28.436 -0.997 RESID 226 (E): H 10.146 10.146 8.719 1.427 RESID 227 (R): N 119.678 119.678 121.145 -1.467 RESID 227 (R): HA 4.096 4.096 4.131 -0.035 RESID 227 (R): C 176.804 176.804 177.578 -0.774 RESID 227 (R): CA 58.118 58.118 58.321 -0.203 RESID 227 (R): CB 30.062 30.062 30.126 -0.064 RESID 227 (R): H 7.952 7.952 7.704 0.248 RESID 228 (L): N 116.682 116.682 117.369 -0.687 RESID 228 (L): HA 4.133 4.133 4.461 -0.328 RESID 228 (L): C 177.198 177.198 176.633 0.565 RESID 228 (L): CA 55.209 55.209 55.610 -0.401 RESID 228 (L): CB 43.142 43.142 41.749 1.393 RESID 228 (L): H 7.633 7.633 7.597 0.036 RESID 229 (L): N 120.432 120.432 115.730 4.702 RESID 229 (L): HA 4.552 4.552 4.673 -0.121 RESID 229 (L): C 176.861 176.861 177.140 -0.279 RESID 229 (L): CA 54.065 54.065 54.390 -0.325 RESID 229 (L): CB 41.061 41.061 42.306 -1.245 RESID 229 (L): H 7.299 7.299 7.622 -0.323 RESID 230 (T): N 111.061 111.061 114.644 -3.583 RESID 230 (T): HA 4.320 4.320 4.454 -0.134 RESID 230 (T): C 175.564 175.564 175.582 -0.018 RESID 230 (T): CA 61.865 61.865 63.557 -1.692 RESID 230 (T): CB 69.888 69.888 70.158 -0.270 RESID 230 (T): H 7.474 7.474 7.752 -0.278 RESID 231 (G): N 110.256 110.256 109.165 1.091 RESID 231 (G): C 174.123 174.123 173.445 0.678 RESID 231 (G): CA 45.731 45.731 45.043 0.688 RESID 231 (G): H 8.595 8.595 8.180 0.415 RESID 232 (D): N 118.907 118.907 119.575 -0.668 RESID 232 (D): HA 4.557 4.557 4.844 -0.287 RESID 232 (D): C 175.125 175.125 175.708 -0.583 RESID 232 (D): CA 54.330 54.330 53.371 0.959 RESID 232 (D): CB 40.764 40.764 42.656 -1.892 RESID 232 (D): H 8.237 8.237 7.869 0.368 RESID 233 (R): N 118.957 118.957 122.334 -3.377 RESID 233 (R): HA 4.665 4.665 4.113 0.552 RESID 233 (R): CA 53.839 53.839 58.185 -4.346 RESID 233 (R): CB 30.931 30.931 27.550 3.381 RESID 233 (R): H 7.531 7.531 8.654 -1.123 RESID 234 (P): HA 4.390 4.390 4.516 -0.126 RESID 234 (P): C 176.481 176.481 176.144 0.337 RESID 234 (P): CA 62.730 62.730 62.734 -0.005 RESID 234 (P): CB 32.092 32.092 32.041 0.050 RESID 235 (E): N 123.188 123.188 121.394 1.794 RESID 235 (E): HA 4.220 4.220 4.384 -0.164 RESID 235 (E): CA 55.405 55.405 54.199 1.206 RESID 235 (E): CB 28.910 28.910 30.000 -1.090 RESID 235 (E): H 8.640 8.640 8.373 0.267 RESID 236 (P): HA 4.573 4.573 4.500 0.073 RESID 236 (P): C 176.313 176.313 176.368 -0.055 RESID 236 (P): CA 62.515 62.515 62.941 -0.426 RESID 236 (P): CB 31.870 31.870 32.115 -0.245 RESID 237 (T): N 118.410 118.410 115.839 2.571 RESID 237 (T): HA 3.808 3.808 4.055 -0.247 RESID 237 (T): C 174.155 174.155 174.533 -0.378 RESID 237 (T): CA 65.241 65.241 64.845 0.396 RESID 237 (T): CB 69.379 69.379 68.980 0.399 RESID 237 (T): H 8.094 8.094 8.469 -0.375 RESID 238 (Y): N 118.020 118.020 119.334 -1.314 RESID 238 (Y): HA 4.978 4.978 4.800 0.178 RESID 238 (Y): C 173.745 173.745 173.437 0.308 RESID 238 (Y): CA 56.602 56.602 57.410 -0.808 RESID 238 (Y): CB 41.128 41.128 39.789 1.339 RESID 238 (Y): H 8.397 8.397 8.321 0.076 RESID 239 (L): N 127.038 127.038 126.239 0.799 RESID 239 (L): HA 5.220 5.220 5.373 -0.153 RESID 239 (L): C 174.452 174.452 175.191 -0.739 RESID 239 (L): CA 54.395 54.395 54.047 0.348 RESID 239 (L): CB 45.258 45.258 45.008 0.250 RESID 239 (L): H 8.665 8.665 8.724 -0.059 RESID 240 (V): N 129.938 129.938 127.551 2.387 RESID 240 (V): HA 4.335 4.335 4.529 -0.194 RESID 240 (V): C 174.425 174.425 175.113 -0.688 RESID 240 (V): CA 61.176 61.176 61.154 0.021 RESID 240 (V): CB 34.295 34.295 34.744 -0.449 RESID 240 (V): H 9.692 9.692 9.326 0.365 RESID 241 (T): N 116.880 116.880 119.615 -2.735 RESID 241 (T): HA 5.040 5.040 5.186 -0.146 RESID 241 (T): C 175.085 175.085 174.584 0.501 RESID 241 (T): CA 60.680 60.680 60.817 -0.137 RESID 241 (T): CB 69.481 69.481 69.957 -0.476 RESID 241 (T): H 8.116 8.116 8.542 -0.426 RESID 242 (K): N 120.868 120.868 123.994 -3.126 RESID 242 (K): HA 4.419 4.419 4.854 -0.435 RESID 242 (K): CA 53.910 53.910 54.033 -0.123 RESID 242 (K): CB 34.800 34.800 32.941 1.859 RESID 242 (K): H 7.388 7.388 8.118 -0.730 RESID 243 (P): HA 4.435 4.435 4.221 0.214 RESID 243 (P): C 175.886 175.886 175.548 0.338 RESID 243 (P): CA 62.162 62.162 62.600 -0.438 RESID 243 (P): CB 34.322 34.322 31.968 2.354 RESID 244 (F): N 118.983 118.983 120.196 -1.213 RESID 244 (F): HA 5.286 5.286 4.874 0.412 RESID 244 (F): C 175.356 175.356 175.791 -0.435 RESID 244 (F): CA 54.426 54.426 56.193 -1.767 RESID 244 (F): CB 41.931 41.931 40.394 1.537 RESID 244 (F): H 7.917 7.917 7.406 0.511 RESID 245 (Q): N 119.327 119.327 120.712 -1.385 RESID 245 (Q): HA 4.720 4.720 4.546 0.174 RESID 245 (Q): C 177.795 177.795 176.676 1.119 RESID 245 (Q): CA 53.735 53.735 54.734 -0.999 RESID 245 (Q): CB 30.130 30.130 30.173 -0.043 RESID 245 (Q): H 8.875 8.875 8.569 0.306 RESID 246 (E): N 125.553 125.553 125.482 0.071 RESID 246 (E): HA 3.825 3.825 4.053 -0.228 RESID 246 (E): C 178.576 178.576 178.363 0.213 RESID 246 (E): CA 61.236 61.236 60.561 0.675 RESID 246 (E): CB 29.500 29.500 29.239 0.261 RESID 246 (E): H 9.501 9.501 9.242 0.259 RESID 247 (S): N 113.406 113.406 113.665 -0.259 RESID 247 (S): HA 4.050 4.050 4.273 -0.223 RESID 247 (S): C 176.709 176.709 176.560 0.149 RESID 247 (S): CA 61.710 61.710 61.905 -0.195 RESID 247 (S): CB 61.442 61.442 62.650 -1.208 RESID 247 (S): H 8.873 8.873 8.383 0.490 RESID 248 (T): N 119.319 119.319 120.648 -1.329 RESID 248 (T): HA 4.090 4.090 4.115 -0.025 RESID 248 (T): C 177.370 177.370 176.832 0.538 RESID 248 (T): CA 65.590 65.590 66.155 -0.565 RESID 248 (T): CB 68.582 68.582 68.412 0.170 RESID 248 (T): H 7.352 7.352 7.991 -0.639 RESID 249 (V): N 123.167 123.167 121.938 1.229 RESID 249 (V): HA 3.266 3.266 3.473 -0.207 RESID 249 (V): C 176.866 176.866 177.501 -0.635 RESID 249 (V): CA 67.641 67.641 67.224 0.417 RESID 249 (V): CB 31.290 31.290 31.226 0.064 RESID 249 (V): H 7.469 7.469 8.597 -1.128 RESID 250 (R): N 118.374 118.374 118.851 -0.477 RESID 250 (R): HA 3.759 3.759 3.871 -0.112 RESID 250 (R): C 178.607 178.607 179.224 -0.617 RESID 250 (R): CA 61.175 61.175 60.337 0.838 RESID 250 (R): CB 30.753 30.753 30.003 0.750 RESID 250 (R): H 8.446 8.446 8.089 0.357 RESID 251 (T): N 114.355 114.355 116.131 -1.776 RESID 251 (T): HA 3.950 3.950 4.034 -0.084 RESID 251 (T): C 176.339 176.339 176.599 -0.260 RESID 251 (T): CA 66.234 66.234 66.701 -0.467 RESID 251 (T): CB 68.930 68.930 68.680 0.250 RESID 251 (T): H 8.340 8.340 8.434 -0.094 RESID 252 (T): N 119.251 119.251 118.813 0.438 RESID 252 (T): HA 3.940 3.940 4.098 -0.158 RESID 252 (T): C 175.333 175.333 176.195 -0.862 RESID 252 (T): CA 67.744 67.744 67.282 0.462 RESID 252 (T): CB 67.891 67.891 68.555 -0.664 RESID 252 (T): H 7.935 7.935 8.029 -0.094 RESID 253 (I): N 121.428 121.428 121.636 -0.208 RESID 253 (I): HA 3.211 3.211 3.434 -0.223 RESID 253 (I): C 176.478 176.478 177.419 -0.941 RESID 253 (I): CA 66.695 66.695 65.623 1.072 RESID 253 (I): CB 37.696 37.696 37.440 0.256 RESID 253 (I): H 8.262 8.262 8.383 -0.121 RESID 254 (S): N 112.268 112.268 114.376 -2.108 RESID 254 (S): HA 4.004 4.004 4.188 -0.184 RESID 254 (S): C 176.881 176.881 176.019 0.862 RESID 254 (S): CA 62.729 62.729 61.205 1.524 RESID 254 (S): CB 62.224 62.224 62.908 -0.684 RESID 254 (S): H 7.541 7.541 8.072 -0.531 RESID 255 (Q): N 120.823 120.823 119.955 0.868 RESID 255 (Q): HA 4.032 4.032 4.210 -0.178 RESID 255 (Q): C 177.840 177.840 178.008 -0.168 RESID 255 (Q): CA 58.907 58.907 57.465 1.442 RESID 255 (Q): CB 28.839 28.839 29.291 -0.452 RESID 255 (Q): H 8.006 8.006 7.425 0.581 RESID 256 (A): N 121.072 121.072 122.289 -1.217 RESID 256 (A): HA 3.977 3.977 4.031 -0.054 RESID 256 (A): C 179.612 179.612 179.319 0.293 RESID 256 (A): CA 54.335 54.335 54.331 0.004 RESID 256 (A): CB 18.375 18.375 18.148 0.227 RESID 256 (A): H 8.134 8.134 7.792 0.342 RESID 257 (L): N 113.604 113.604 115.419 -1.815 RESID 257 (L): HA 4.238 4.238 4.395 -0.157 RESID 257 (L): C 177.969 177.969 176.887 1.082 RESID 257 (L): CA 55.244 55.244 54.846 0.398 RESID 257 (L): CB 41.765 41.765 41.934 -0.169 RESID 257 (L): H 7.543 7.543 7.626 -0.083 RESID 258 (F): N 120.976 120.976 120.393 0.583 RESID 258 (F): HA 4.353 4.353 4.161 0.192 RESID 258 (F): C 176.674 176.674 176.442 0.232 RESID 258 (F): CA 59.971 59.971 61.352 -1.381 RESID 258 (F): CB 39.406 39.406 40.102 -0.696 RESID 258 (F): H 7.811 7.811 7.696 0.115 RESID 259 (F): N 118.973 118.973 115.137 3.836 RESID 259 (F): HA 4.447 4.447 4.631 -0.184 RESID 259 (F): C 175.922 175.922 175.419 0.503 RESID 259 (F): CA 58.741 58.741 59.148 -0.406 RESID 259 (F): CB 39.051 39.051 38.886 0.164 RESID 259 (F): H 8.063 8.063 7.503 0.560 RESID 260 (Q): N 120.280 120.280 118.179 2.101 RESID 260 (Q): HA 4.200 4.200 4.591 -0.391 RESID 260 (Q): C 175.597 175.597 174.815 0.782 RESID 260 (Q): CA 56.408 56.408 54.856 1.552 RESID 260 (Q): CB 29.460 29.460 29.516 -0.056 RESID 260 (Q): H 7.779 7.779 7.900 -0.121 RESID 261 (N): N 118.743 118.743 122.292 -3.549 RESID 261 (N): HA 4.710 4.710 4.621 0.089 RESID 261 (N): C 174.821 174.821 174.926 -0.105 RESID 261 (N): CA 53.285 53.285 54.658 -1.373 RESID 261 (N): CB 39.375 39.375 39.252 0.123 RESID 261 (N): H 8.145 8.145 8.778 -0.633 RESID 262 (S): N 117.080 117.080 114.445 2.635 RESID 262 (S): HA 4.700 4.700 4.869 -0.169 RESID 262 (S): CA 56.504 56.504 56.712 -0.208 RESID 262 (S): CB 63.352 63.352 64.060 -0.708 RESID 262 (S): H 8.115 8.115 8.053 0.062 RESID 263 (P): HA 4.486 4.486 4.620 -0.134 RESID 263 (P): C 177.114 177.114 176.125 0.989 RESID 263 (P): CA 63.435 63.435 62.223 1.212 RESID 263 (P): CB 32.326 32.326 30.467 1.859 RESID 264 (T): N 113.992 113.992 118.845 -4.853 RESID 264 (T): HA 4.308 4.308 4.191 0.117 RESID 264 (T): C 174.137 174.137 174.674 -0.537 RESID 264 (T): CA 61.855 61.855 63.249 -1.394 RESID 264 (T): CB 69.866 69.866 68.517 1.349 RESID 264 (T): H 8.133 8.133 7.627 0.506 RESID 265 (A): N 127.501 127.501 129.219 -1.718 RESID 265 (A): HA 4.411 4.411 4.064 0.347 RESID 265 (A): C 176.579 176.579 176.828 -0.249 RESID 265 (A): CA 52.571 52.571 52.583 -0.012 RESID 265 (A): CB 19.452 19.452 17.058 2.394 RESID 265 (A): H 8.221 8.221 8.694 -0.473 N HA C CA CB H RESID 140 (M): 0.394 0.365 1.383 0.232 0.056 -0.309 RESID 141 (G): 6.236 ----- 0.919 0.772 ----- 1.067 RESID 142 (S): -1.825 -0.087 -0.116 0.617 -0.025 -0.386 RESID 143 (T): 3.670 0.231 -2.604 -0.991 1.149 1.916 RESID 144 (N): -4.620 0.189 0.884 -0.991 -0.581 0.242 RESID 145 (V): 4.498 -0.254 1.100 1.503 -0.601 0.153 RESID 146 (L): 2.276 0.039 -1.196 -0.184 0.961 0.006 RESID 147 (I): -1.227 0.280 -0.373 0.178 2.456 -0.907 RESID 148 (I): -0.182 0.093 -0.301 -0.718 0.540 0.352 RESID 149 (E): -1.449 -0.454 -1.519 2.630 -2.163 0.213 RESID 150 (D): -1.285 0.126 -1.005 -1.139 0.619 0.274 RESID 151 (E): 6.924 0.135 ----- 1.007 -0.538 1.886 RESID 152 (P): ----- 0.177 0.447 -0.397 0.716 ----- RESID 153 (L): 0.448 0.057 0.982 0.698 0.062 0.607 RESID 154 (I): -1.560 0.193 0.089 -1.757 -0.936 -0.424 RESID 155 (S): -1.877 -0.376 0.058 0.759 -0.449 0.168 RESID 156 (M): -0.247 -0.340 -0.478 2.707 1.895 -0.105 RESID 157 (Q): -0.312 0.030 1.391 0.413 0.310 -0.159 RESID 158 (L): 0.028 0.143 -0.845 0.021 0.681 -0.059 RESID 159 (E): 1.962 -0.231 -0.742 0.613 0.679 0.874 RESID 160 (D): -1.916 -0.076 0.917 0.355 -0.395 0.406 RESID 161 (L): 2.067 0.129 1.134 0.680 0.419 -0.024 RESID 162 (V): 3.046 -0.335 1.455 2.765 -0.175 0.604 RESID 163 (R): -1.574 0.134 -12.231 0.611 0.094 0.576 RESID 164 (S): 2.885 0.097 0.132 0.522 -0.602 0.186 RESID 165 (L): 2.342 0.050 -0.267 0.103 1.568 0.211 RESID 166 (G): -0.165 ----- -0.418 -0.544 ----- 0.060 RESID 167 (H): 1.810 0.021 -0.126 0.518 0.438 -0.595 RESID 168 (D): -1.134 0.066 -0.400 -0.293 -0.398 0.199 RESID 169 (I): 0.132 0.114 0.254 -1.147 0.594 0.418 RESID 170 (A): 2.617 -0.494 0.140 0.243 -0.834 0.370 RESID 171 (G): -0.765 ----- -1.007 -0.238 ----- -0.202 RESID 172 (T): -1.361 0.033 -0.271 -0.218 -0.113 -0.112 RESID 173 (A): -2.384 -0.061 -1.037 -0.957 0.785 -0.034 RESID 174 (A): -3.782 -0.041 -1.599 -1.865 2.346 0.033 RESID 175 (T): -3.570 -0.236 -0.912 0.437 1.325 0.028 RESID 176 (R): 3.284 -0.271 0.194 -0.618 1.246 0.457 RESID 177 (T): 0.927 -0.361 -0.268 0.360 0.689 0.488 RESID 178 (Q): -0.827 0.142 1.186 -0.044 0.522 0.282 RESID 179 (A): 1.770 -0.139 -1.946 0.395 -0.276 0.423 RESID 180 (Q): -0.473 0.058 0.797 -0.318 -0.700 -0.651 RESID 181 (E): -0.093 -0.087 0.273 0.101 0.364 -0.129 RESID 182 (A): -1.668 0.138 1.664 -0.184 0.079 -0.346 RESID 183 (V): -2.821 -0.137 -1.087 -0.469 0.054 -0.468 RESID 184 (A): -0.645 0.000 0.551 -0.421 -0.312 -0.362 RESID 185 (K): -1.100 -0.049 -0.266 0.117 0.209 -0.492 RESID 186 (E): -0.822 -0.132 -1.418 0.322 0.362 -0.568 RESID 187 (K): -1.498 -0.212 ----- 0.580 0.031 -0.163 RESID 188 (P): ----- -0.214 -1.353 0.001 0.206 ----- RESID 189 (G): -0.496 ----- -0.305 0.006 ----- 0.064 RESID 190 (L): -2.489 -0.451 -0.277 -0.043 -0.838 -0.084 RESID 191 (V): 3.728 0.150 -0.244 -0.044 -0.472 -0.698 RESID 192 (L): 1.419 -0.363 0.763 0.776 -4.028 -0.305 RESID 193 (A): -1.286 -0.283 -0.269 0.681 -0.489 0.573 RESID 194 (D): 3.751 0.049 -3.341 -0.320 -0.066 0.450 RESID 195 (I): -2.622 -0.217 0.105 3.402 0.619 1.299 RESID 196 (Q): 0.616 -0.023 -0.861 1.190 -0.649 0.643 RESID 197 (L): 2.070 0.116 2.211 1.757 -5.047 -0.804 RESID 198 (A): -5.306 -0.017 0.062 1.842 1.524 -1.056 RESID 199 (D): -3.401 0.280 -0.358 -2.432 -1.070 0.397 RESID 200 (G): 1.156 ----- 0.299 0.275 ----- -0.165 RESID 201 (S): 0.736 -0.165 -1.989 1.182 -0.342 -0.140 RESID 202 (S): -6.508 0.229 1.422 -3.414 0.828 0.455 RESID 203 (G): 4.526 ----- 0.432 -0.837 ----- 1.854 RESID 204 (I): -1.400 -0.162 0.681 0.834 0.539 0.013 RESID 205 (D): -1.534 -0.212 -0.936 -1.310 -0.646 -0.927 RESID 206 (A): -3.573 0.380 -0.197 -0.878 0.020 0.258 RESID 207 (V): -1.324 -0.098 -0.855 0.995 0.745 -0.130 RESID 208 (E): 1.827 0.019 1.248 0.570 -0.239 -0.316 RESID 209 (D): 0.369 -0.142 0.666 0.034 -0.416 0.437 RESID 210 (I): 0.879 0.003 0.060 1.330 0.645 -0.042 RESID 211 (L): -0.010 0.339 -4.857 -0.461 -0.199 0.442 RESID 212 (G): -1.390 ----- -0.433 0.097 ----- -0.195 RESID 213 (Q): -0.607 -0.035 -0.120 0.128 1.602 0.205 RESID 214 (F): 0.500 -0.125 -1.665 -0.146 0.127 0.543 RESID 215 (D): -1.644 -0.106 0.596 1.038 1.224 -0.420 RESID 216 (V): -0.668 0.453 ----- -0.703 0.515 -0.852 RESID 217 (P): ----- 0.032 -0.236 0.039 -0.396 ----- RESID 218 (V): -2.476 0.176 -0.203 -1.800 1.474 -0.318 RESID 219 (I): 1.106 -0.210 1.043 -0.462 0.537 0.022 RESID 220 (F): -1.349 0.237 0.049 1.857 2.793 -1.263 RESID 221 (I): -2.273 0.166 0.198 0.077 -0.317 0.081 RESID 222 (T): -4.887 0.572 -0.653 -1.361 -2.071 -0.753 RESID 223 (A): 5.631 0.054 -0.135 0.659 0.447 0.925 RESID 224 (Y): 0.952 0.358 ----- 0.628 0.874 2.229 RESID 225 (P): ----- -0.298 -0.517 -0.217 0.213 ----- RESID 226 (E): 2.828 -0.031 -0.247 0.468 -0.997 1.427 RESID 227 (R): -1.467 -0.035 -0.774 -0.203 -0.064 0.248 RESID 228 (L): -0.687 -0.328 0.565 -0.401 1.393 0.036 RESID 229 (L): 4.702 -0.121 -0.279 -0.325 -1.245 -0.323 RESID 230 (T): -3.583 -0.134 -0.018 -1.692 -0.270 -0.278 RESID 231 (G): 1.091 ----- 0.678 0.688 ----- 0.415 RESID 232 (D): -0.668 -0.287 -0.583 0.959 -1.892 0.368 RESID 233 (R): -3.377 0.552 ----- -4.346 3.381 -1.123 RESID 234 (P): ----- -0.126 0.337 -0.005 0.050 ----- RESID 235 (E): 1.794 -0.164 ----- 1.206 -1.090 0.267 RESID 236 (P): ----- 0.073 -0.055 -0.426 -0.245 ----- RESID 237 (T): 2.571 -0.247 -0.378 0.396 0.399 -0.375 RESID 238 (Y): -1.314 0.178 0.308 -0.808 1.339 0.076 RESID 239 (L): 0.799 -0.153 -0.739 0.348 0.250 -0.059 RESID 240 (V): 2.387 -0.194 -0.688 0.021 -0.449 0.365 RESID 241 (T): -2.735 -0.146 0.501 -0.137 -0.476 -0.426 RESID 242 (K): -3.126 -0.435 ----- -0.123 1.859 -0.730 RESID 243 (P): ----- 0.214 0.338 -0.438 2.354 ----- RESID 244 (F): -1.213 0.412 -0.435 -1.767 1.537 0.511 RESID 245 (Q): -1.385 0.174 1.119 -0.999 -0.043 0.306 RESID 246 (E): 0.071 -0.228 0.213 0.675 0.261 0.259 RESID 247 (S): -0.259 -0.223 0.149 -0.195 -1.208 0.490 RESID 248 (T): -1.329 -0.025 0.538 -0.565 0.170 -0.639 RESID 249 (V): 1.229 -0.207 -0.635 0.417 0.064 -1.128 RESID 250 (R): -0.477 -0.112 -0.617 0.838 0.750 0.357 RESID 251 (T): -1.776 -0.084 -0.260 -0.467 0.250 -0.094 RESID 252 (T): 0.438 -0.158 -0.862 0.462 -0.664 -0.094 RESID 253 (I): -0.208 -0.223 -0.941 1.072 0.256 -0.121 RESID 254 (S): -2.108 -0.184 0.862 1.524 -0.684 -0.531 RESID 255 (Q): 0.868 -0.178 -0.168 1.442 -0.452 0.581 RESID 256 (A): -1.217 -0.054 0.293 0.004 0.227 0.342 RESID 257 (L): -1.815 -0.157 1.082 0.398 -0.169 -0.083 RESID 258 (F): 0.583 0.192 0.232 -1.381 -0.696 0.115 RESID 259 (F): 3.836 -0.184 0.503 -0.406 0.164 0.560 RESID 260 (Q): 2.101 -0.391 0.782 1.552 -0.056 -0.121 RESID 261 (N): -3.549 0.089 -0.105 -1.373 0.123 -0.633 RESID 262 (S): 2.635 -0.169 ----- -0.208 -0.708 0.062 RESID 263 (P): ----- -0.134 0.989 1.212 1.859 ----- RESID 264 (T): -4.853 0.117 -0.537 -1.394 1.349 0.506 RESID 265 (A): -1.718 0.347 -0.249 -0.012 2.394 -0.473 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 118 Average Difference: 0.176 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 135 Average Difference: 0.006 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.491 ppm Count: 119 Average Difference: 0.217 +/- 1.481 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 127 Average Difference: -0.060 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 119 Average Difference: -0.163 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 118 Average Difference: -0.072 +/- 0.609 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.011 0.361 RESID 139 (A): C 177.850 177.850 176.353 1.497 RESID 139 (A): CA 52.408 52.408 53.289 -0.881 RESID 139 (A): CB 19.579 19.579 17.994 1.585 RESID 140 (M): N 120.049 120.049 116.711 3.338 RESID 140 (M): HA 4.421 4.421 4.507 -0.086 RESID 140 (M): C 176.756 176.756 176.871 -0.115 RESID 140 (M): CA 56.070 56.070 55.073 0.997 RESID 140 (M): CB 32.650 32.650 33.394 -0.744 RESID 140 (M): H 8.572 8.572 8.057 0.515 RESID 141 (G): N 111.347 111.347 107.723 3.624 RESID 141 (G): C 173.854 173.854 173.336 0.518 RESID 141 (G): CA 45.331 45.331 43.767 1.564 RESID 141 (G): H 8.515 8.515 7.853 0.662 RESID 142 (S): N 116.088 116.088 116.009 0.079 RESID 142 (S): HA 4.741 4.741 4.719 0.022 RESID 142 (S): C 174.411 174.411 174.234 0.177 RESID 142 (S): CA 58.188 58.188 58.337 -0.150 RESID 142 (S): CB 64.751 64.751 65.183 -0.432 RESID 142 (S): H 7.980 7.980 8.219 -0.239 RESID 143 (T): N 123.817 123.817 117.214 6.603 RESID 143 (T): HA 4.594 4.594 4.588 0.006 RESID 143 (T): C 171.685 171.685 173.673 -1.988 RESID 143 (T): CA 61.526 61.526 61.684 -0.158 RESID 143 (T): CB 69.918 69.918 71.626 -1.708 RESID 143 (T): H 10.544 10.544 8.494 2.050 RESID 144 (N): N 121.522 121.522 125.433 -3.911 RESID 144 (N): HA 5.129 5.129 4.801 0.328 RESID 144 (N): C 174.936 174.936 173.783 1.153 RESID 144 (N): CA 51.150 51.150 52.991 -1.841 RESID 144 (N): CB 38.750 38.750 38.644 0.106 RESID 144 (N): H 8.838 8.838 8.635 0.203 RESID 145 (V): N 124.198 124.198 120.861 3.337 RESID 145 (V): HA 4.600 4.600 4.683 -0.083 RESID 145 (V): C 175.930 175.930 175.449 0.481 RESID 145 (V): CA 62.186 62.186 61.197 0.989 RESID 145 (V): CB 34.662 34.662 34.974 -0.312 RESID 145 (V): H 9.008 9.008 8.251 0.757 RESID 146 (L): N 131.305 131.305 129.819 1.486 RESID 146 (L): HA 4.951 4.951 5.193 -0.242 RESID 146 (L): C 173.573 173.573 174.902 -1.329 RESID 146 (L): CA 53.505 53.505 53.507 -0.002 RESID 146 (L): CB 44.500 44.500 44.141 0.359 RESID 146 (L): H 8.785 8.785 9.022 -0.237 RESID 147 (I): N 127.623 127.623 128.449 -0.826 RESID 147 (I): HA 4.497 4.497 4.291 0.206 RESID 147 (I): C 174.228 174.228 174.542 -0.314 RESID 147 (I): CA 61.109 61.109 60.707 0.402 RESID 147 (I): CB 40.243 40.243 38.752 1.491 RESID 147 (I): H 8.198 8.198 8.676 -0.478 RESID 148 (I): N 128.919 128.919 129.240 -0.321 RESID 148 (I): HA 4.957 4.957 4.982 -0.025 RESID 148 (I): C 174.672 174.672 174.679 -0.007 RESID 148 (I): CA 59.822 59.822 60.421 -0.599 RESID 148 (I): CB 38.309 38.309 37.933 0.376 RESID 148 (I): H 9.375 9.375 8.962 0.413 RESID 149 (E): N 126.260 126.260 127.176 -0.916 RESID 149 (E): HA 4.196 4.196 4.662 -0.466 RESID 149 (E): C 173.474 173.474 174.556 -1.082 RESID 149 (E): CA 57.720 57.720 55.638 2.083 RESID 149 (E): CB 30.857 30.857 33.121 -2.264 RESID 149 (E): H 8.396 8.396 8.525 -0.129 RESID 150 (D): N 124.627 124.627 126.438 -1.811 RESID 150 (D): HA 4.698 4.698 4.538 0.160 RESID 150 (D): C 175.705 175.705 176.965 -1.260 RESID 150 (D): CA 54.449 54.449 55.744 -1.295 RESID 150 (D): CB 42.112 42.112 41.845 0.267 RESID 150 (D): H 8.983 8.983 8.822 0.161 RESID 151 (E): N 127.248 127.248 120.434 6.814 RESID 151 (E): HA 4.805 4.805 4.519 0.286 RESID 151 (E): CA 54.820 54.820 54.730 0.090 RESID 151 (E): CB 29.553 29.553 29.901 -0.348 RESID 151 (E): H 10.377 10.377 8.152 2.225 RESID 152 (P): HA 4.438 4.438 4.252 0.186 RESID 152 (P): C 178.672 178.672 178.207 0.465 RESID 152 (P): CA 65.091 65.091 65.462 -0.371 RESID 152 (P): CB 32.596 32.596 31.853 0.743 RESID 153 (L): N 116.564 116.564 116.784 -0.220 RESID 153 (L): HA 4.163 4.163 4.056 0.107 RESID 153 (L): C 180.216 180.216 179.069 1.147 RESID 153 (L): CA 58.354 58.354 57.877 0.477 RESID 153 (L): CB 41.717 41.717 41.286 0.431 RESID 153 (L): H 8.896 8.896 8.061 0.835 RESID 154 (I): N 117.753 117.753 118.748 -0.995 RESID 154 (I): HA 4.078 4.078 3.831 0.247 RESID 154 (I): C 177.900 177.900 178.043 -0.143 RESID 154 (I): CA 62.874 62.874 64.898 -2.024 RESID 154 (I): CB 36.800 36.800 37.641 -0.841 RESID 154 (I): H 7.110 7.110 7.360 -0.250 RESID 155 (S): N 115.948 115.948 117.350 -1.402 RESID 155 (S): HA 3.817 3.817 4.153 -0.336 RESID 155 (S): C 176.890 176.890 176.697 0.193 RESID 155 (S): CA 62.662 62.662 62.474 0.188 RESID 155 (S): CB 62.218 62.218 62.776 -0.558 RESID 155 (S): H 8.648 8.648 8.396 0.252 RESID 156 (M): N 118.403 118.403 119.919 -1.516 RESID 156 (M): HA 4.218 4.218 4.367 -0.149 RESID 156 (M): C 177.999 177.999 178.060 -0.061 RESID 156 (M): CA 59.139 59.139 58.827 0.312 RESID 156 (M): CB 33.131 33.131 32.470 0.661 RESID 156 (M): H 8.511 8.511 8.554 -0.043 RESID 157 (Q): N 120.125 120.125 121.138 -1.013 RESID 157 (Q): HA 4.214 4.214 4.162 0.052 RESID 157 (Q): C 179.832 179.832 178.414 1.418 RESID 157 (Q): CA 59.096 59.096 58.910 0.186 RESID 157 (Q): CB 28.500 28.500 28.151 0.349 RESID 157 (Q): H 7.428 7.428 7.786 -0.358 RESID 158 (L): N 119.948 119.948 119.784 0.164 RESID 158 (L): HA 4.010 4.010 3.891 0.119 RESID 158 (L): C 178.184 178.184 178.949 -0.765 RESID 158 (L): CA 57.949 57.949 57.848 0.101 RESID 158 (L): CB 42.155 42.155 41.537 0.618 RESID 158 (L): H 8.605 8.605 8.549 0.056 RESID 159 (E): N 121.338 121.338 119.820 1.518 RESID 159 (E): HA 3.649 3.649 3.844 -0.195 RESID 159 (E): C 178.262 178.262 178.646 -0.384 RESID 159 (E): CA 60.368 60.368 60.000 0.368 RESID 159 (E): CB 29.903 29.903 29.385 0.518 RESID 159 (E): H 8.958 8.958 8.391 0.567 RESID 160 (D): N 118.294 118.294 119.778 -1.484 RESID 160 (D): HA 4.345 4.345 4.381 -0.036 RESID 160 (D): C 179.444 179.444 178.682 0.762 RESID 160 (D): CA 57.459 57.459 57.215 0.244 RESID 160 (D): CB 40.550 40.550 40.895 -0.345 RESID 160 (D): H 8.141 8.141 8.192 -0.051 RESID 161 (L): N 122.359 122.359 121.040 1.319 RESID 161 (L): HA 4.121 4.121 4.076 0.045 RESID 161 (L): C 180.241 180.241 178.407 1.834 RESID 161 (L): CA 58.595 58.595 58.011 0.584 RESID 161 (L): CB 42.630 42.630 41.962 0.668 RESID 161 (L): H 8.103 8.103 7.730 0.373 RESID 162 (V): N 120.495 120.495 118.485 2.010 RESID 162 (V): HA 3.450 3.450 3.634 -0.184 RESID 162 (V): C 178.671 178.671 177.506 1.165 RESID 162 (V): CA 67.731 67.731 65.512 2.219 RESID 162 (V): CB 31.807 31.807 31.708 0.099 RESID 162 (V): H 8.832 8.832 8.073 0.759 RESID 163 (R): N 119.183 119.183 120.638 -1.455 RESID 163 (R): HA 4.525 4.525 4.384 0.141 RESID 163 (R): C 166.849 166.849 179.272 -12.423 RESID 163 (R): CA 59.766 59.766 59.271 0.495 RESID 163 (R): CB 30.068 30.068 30.000 0.068 RESID 163 (R): H 8.540 8.540 8.723 -0.183 RESID 164 (S): N 118.241 118.241 115.750 2.491 RESID 164 (S): HA 4.327 4.327 4.294 0.033 RESID 164 (S): C 175.629 175.629 176.393 -0.764 RESID 164 (S): CA 61.533 61.533 60.660 0.873 RESID 164 (S): CB 62.569 62.569 62.813 -0.244 RESID 164 (S): H 8.370 8.370 8.256 0.114 RESID 165 (L): N 121.488 121.488 119.317 2.171 RESID 165 (L): HA 4.292 4.292 4.165 0.127 RESID 165 (L): C 176.511 176.511 176.988 -0.477 RESID 165 (L): CA 54.762 54.762 55.533 -0.771 RESID 165 (L): CB 43.578 43.578 42.247 1.331 RESID 165 (L): H 7.284 7.284 7.316 -0.032 RESID 166 (G): N 106.004 106.004 104.429 1.575 RESID 166 (G): C 173.663 173.663 174.094 -0.431 RESID 166 (G): CA 44.759 44.759 44.990 -0.231 RESID 166 (G): H 7.894 7.894 7.790 0.104 RESID 167 (H): N 119.094 119.094 118.670 0.424 RESID 167 (H): HA 5.035 5.035 4.923 0.112 RESID 167 (H): C 174.072 174.072 173.570 0.502 RESID 167 (H): CA 55.259 55.259 55.691 -0.431 RESID 167 (H): CB 32.622 32.622 32.139 0.484 RESID 167 (H): H 7.023 7.023 7.857 -0.834 RESID 168 (D): N 118.751 118.751 119.357 -0.606 RESID 168 (D): HA 5.031 5.031 4.946 0.085 RESID 168 (D): C 175.156 175.156 175.431 -0.275 RESID 168 (D): CA 52.554 52.554 52.023 0.531 RESID 168 (D): CB 44.032 44.032 44.431 -0.399 RESID 168 (D): H 8.507 8.507 8.656 -0.149 RESID 169 (I): N 120.694 120.694 120.077 0.617 RESID 169 (I): HA 4.634 4.634 4.440 0.194 RESID 169 (I): C 176.435 176.435 175.982 0.453 RESID 169 (I): CA 58.223 58.223 59.590 -1.367 RESID 169 (I): CB 37.254 37.254 37.886 -0.632 RESID 169 (I): H 8.907 8.907 8.451 0.456 RESID 170 (A): N 131.903 131.903 130.135 1.768 RESID 170 (A): HA 4.232 4.232 4.777 -0.545 RESID 170 (A): C 177.231 177.231 177.387 -0.156 RESID 170 (A): CA 52.666 52.666 52.880 -0.214 RESID 170 (A): CB 19.713 19.713 20.412 -0.699 RESID 170 (A): H 9.123 9.123 8.826 0.297 RESID 171 (G): N 102.879 102.879 103.845 -0.966 RESID 171 (G): C 170.564 170.564 171.827 -1.263 RESID 171 (G): CA 44.739 44.739 45.072 -0.333 RESID 171 (G): H 7.147 7.147 7.479 -0.332 RESID 172 (T): N 112.386 112.386 112.523 -0.137 RESID 172 (T): HA 5.365 5.365 5.204 0.161 RESID 172 (T): C 173.404 173.404 173.526 -0.122 RESID 172 (T): CA 59.777 59.777 60.141 -0.364 RESID 172 (T): CB 70.548 70.548 71.284 -0.736 RESID 172 (T): H 8.192 8.192 8.253 -0.061 RESID 173 (A): N 124.898 124.898 125.991 -1.093 RESID 173 (A): HA 4.742 4.742 4.830 -0.088 RESID 173 (A): C 174.821 174.821 175.539 -0.718 RESID 173 (A): CA 50.742 50.742 51.526 -0.784 RESID 173 (A): CB 22.414 22.414 21.962 0.452 RESID 173 (A): H 8.978 8.978 8.854 0.124 RESID 174 (A): N 120.742 120.742 123.676 -2.934 RESID 174 (A): HA 4.311 4.311 4.494 -0.183 RESID 174 (A): C 175.031 175.031 176.536 -1.505 RESID 174 (A): CA 51.389 51.389 52.815 -1.426 RESID 174 (A): CB 21.526 21.526 19.496 2.030 RESID 174 (A): H 8.696 8.696 8.905 -0.209 RESID 175 (T): N 103.075 103.075 107.739 -4.664 RESID 175 (T): HA 4.440 4.440 4.742 -0.302 RESID 175 (T): C 173.587 173.587 174.656 -1.069 RESID 175 (T): CA 59.317 59.317 59.946 -0.628 RESID 175 (T): CB 73.424 73.424 71.828 1.596 RESID 175 (T): H 7.169 7.169 7.484 -0.315 RESID 176 (R): N 124.671 124.671 121.508 3.163 RESID 176 (R): HA 3.797 3.797 4.083 -0.286 RESID 176 (R): C 177.830 177.830 177.844 -0.014 RESID 176 (R): CA 59.852 59.852 60.563 -0.711 RESID 176 (R): CB 31.614 31.614 30.429 1.185 RESID 176 (R): H 8.790 8.790 8.306 0.484 RESID 177 (T): N 116.553 116.553 115.577 0.976 RESID 177 (T): HA 3.931 3.931 3.986 -0.055 RESID 177 (T): C 176.711 176.711 176.430 0.281 RESID 177 (T): CA 66.718 66.718 66.766 -0.048 RESID 177 (T): CB 68.840 68.840 68.315 0.525 RESID 177 (T): H 8.855 8.855 8.339 0.516 RESID 178 (Q): N 119.534 119.534 120.486 -0.952 RESID 178 (Q): HA 4.184 4.184 4.001 0.183 RESID 178 (Q): C 179.349 179.349 178.269 1.080 RESID 178 (Q): CA 58.844 58.844 58.893 -0.049 RESID 178 (Q): CB 28.925 28.925 28.502 0.423 RESID 178 (Q): H 7.977 7.977 7.750 0.227 RESID 179 (A): N 124.380 124.380 122.668 1.712 RESID 179 (A): HA 3.844 3.844 3.981 -0.137 RESID 179 (A): C 177.875 177.875 179.856 -1.981 RESID 179 (A): CA 55.636 55.636 55.281 0.355 RESID 179 (A): CB 17.738 17.738 18.015 -0.277 RESID 179 (A): H 8.059 8.059 7.802 0.257 RESID 180 (Q): N 117.680 117.680 117.528 0.152 RESID 180 (Q): HA 3.967 3.967 3.915 0.052 RESID 180 (Q): C 179.868 179.868 179.016 0.852 RESID 180 (Q): CA 58.799 58.799 59.152 -0.353 RESID 180 (Q): CB 27.969 27.969 28.706 -0.737 RESID 180 (Q): H 7.906 7.906 8.312 -0.406 RESID 181 (E): N 119.073 119.073 119.475 -0.402 RESID 181 (E): HA 4.017 4.017 4.109 -0.092 RESID 181 (E): C 179.128 179.128 178.878 0.250 RESID 181 (E): CA 58.951 58.951 58.904 0.047 RESID 181 (E): CB 29.706 29.706 29.338 0.368 RESID 181 (E): H 8.000 8.000 8.322 -0.322 RESID 182 (A): N 121.523 121.523 122.784 -1.261 RESID 182 (A): HA 4.178 4.178 4.057 0.121 RESID 182 (A): C 181.080 181.080 179.387 1.693 RESID 182 (A): CA 55.304 55.304 55.454 -0.150 RESID 182 (A): CB 18.519 18.519 18.418 0.101 RESID 182 (A): H 8.129 8.129 8.573 -0.444 RESID 183 (V): N 115.121 115.121 117.700 -2.579 RESID 183 (V): HA 4.338 4.338 4.473 -0.135 RESID 183 (V): C 176.212 176.212 177.206 -0.994 RESID 183 (V): CA 63.837 63.837 63.983 -0.146 RESID 183 (V): CB 31.623 31.623 31.640 -0.017 RESID 183 (V): H 7.878 7.878 7.897 -0.019 RESID 184 (A): N 120.894 120.894 121.950 -1.056 RESID 184 (A): HA 4.192 4.192 4.217 -0.025 RESID 184 (A): C 179.232 179.232 178.815 0.417 RESID 184 (A): CA 53.883 53.883 54.280 -0.397 RESID 184 (A): CB 18.519 18.519 18.809 -0.290 RESID 184 (A): H 7.390 7.390 7.894 -0.504 RESID 185 (K): N 116.551 116.551 117.654 -1.103 RESID 185 (K): HA 4.228 4.228 4.246 -0.018 RESID 185 (K): C 176.737 176.737 177.011 -0.274 RESID 185 (K): CA 57.988 57.988 57.979 0.009 RESID 185 (K): CB 33.779 33.779 33.496 0.283 RESID 185 (K): H 7.263 7.263 7.853 -0.590 RESID 186 (E): N 119.167 119.167 119.666 -0.499 RESID 186 (E): HA 4.298 4.298 4.403 -0.105 RESID 186 (E): C 173.007 173.007 174.349 -1.342 RESID 186 (E): CA 55.551 55.551 55.274 0.277 RESID 186 (E): CB 32.828 32.828 32.574 0.254 RESID 186 (E): H 7.798 7.798 8.167 -0.369 RESID 187 (K): N 126.758 126.758 128.154 -1.396 RESID 187 (K): HA 4.107 4.107 4.204 -0.097 RESID 187 (K): CA 54.033 54.033 53.392 0.640 RESID 187 (K): CB 32.495 32.495 32.185 0.310 RESID 187 (K): H 8.374 8.374 8.517 -0.143 RESID 188 (P): HA 4.513 4.513 4.693 -0.180 RESID 188 (P): C 175.011 175.011 176.398 -1.387 RESID 188 (P): CA 62.047 62.047 62.187 -0.140 RESID 188 (P): CB 32.894 32.894 32.918 -0.024 RESID 189 (G): N 106.410 106.410 107.360 -0.950 RESID 189 (G): C 172.966 172.966 173.044 -0.078 RESID 189 (G): CA 44.584 44.584 44.589 -0.005 RESID 189 (G): H 8.805 8.805 8.791 0.014 RESID 190 (L): N 117.555 117.555 118.793 -1.238 RESID 190 (L): HA 4.451 4.451 5.057 -0.606 RESID 190 (L): C 173.638 173.638 173.729 -0.091 RESID 190 (L): CA 54.929 54.929 55.167 -0.238 RESID 190 (L): CB 44.702 44.702 45.674 -0.972 RESID 190 (L): H 7.198 7.198 7.230 -0.032 RESID 191 (V): N 126.262 126.262 123.045 3.217 RESID 191 (V): HA 4.893 4.893 5.064 -0.171 RESID 191 (V): C 173.150 173.150 173.936 -0.786 RESID 191 (V): CA 60.780 60.780 60.843 -0.063 RESID 191 (V): CB 35.013 35.013 35.621 -0.608 RESID 191 (V): H 8.219 8.219 8.901 -0.682 RESID 192 (L): N 128.115 128.115 125.240 2.875 RESID 192 (L): HA 5.109 5.109 5.400 -0.291 RESID 192 (L): C 175.079 175.079 175.377 -0.298 RESID 192 (L): CA 53.229 53.229 52.852 0.377 RESID 192 (L): CB 41.659 41.659 44.912 -3.253 RESID 192 (L): H 8.764 8.764 9.099 -0.335 RESID 193 (A): N 125.628 125.628 123.869 1.759 RESID 193 (A): HA 5.128 5.128 5.154 -0.026 RESID 193 (A): C 174.921 174.921 175.056 -0.135 RESID 193 (A): CA 51.887 51.887 51.401 0.486 RESID 193 (A): CB 22.181 22.181 22.576 -0.395 RESID 193 (A): H 8.931 8.931 8.266 0.665 RESID 194 (D): N 124.084 124.084 121.111 2.973 RESID 194 (D): HA 5.387 5.387 5.336 0.051 RESID 194 (D): C 173.671 173.671 177.535 -3.864 RESID 194 (D): CA 52.041 52.041 52.247 -0.206 RESID 194 (D): CB 44.040 44.040 43.985 0.055 RESID 194 (D): H 8.505 8.505 8.090 0.415 RESID 195 (I): N 117.147 117.147 120.443 -3.296 RESID 195 (I): HA 4.068 4.068 4.078 -0.010 RESID 195 (I): C 176.745 176.745 177.026 -0.281 RESID 195 (I): CA 65.553 65.553 62.502 3.051 RESID 195 (I): CB 39.109 39.109 38.177 0.932 RESID 195 (I): H 9.353 9.353 8.295 1.058 RESID 196 (Q): N 121.376 121.376 121.177 0.199 RESID 196 (Q): HA 4.553 4.553 4.481 0.072 RESID 196 (Q): C 174.436 174.436 175.038 -0.602 RESID 196 (Q): CA 56.069 56.069 55.474 0.595 RESID 196 (Q): CB 28.371 28.371 29.556 -1.185 RESID 196 (Q): H 8.454 8.454 8.516 -0.062 RESID 197 (L): N 127.637 127.637 124.932 2.705 RESID 197 (L): HA 4.655 4.655 4.621 0.034 RESID 197 (L): C 180.172 180.172 177.791 2.381 RESID 197 (L): CA 54.928 54.928 53.127 1.801 RESID 197 (L): CB 38.236 38.236 43.696 -5.460 RESID 197 (L): H 7.751 7.751 8.265 -0.514 RESID 198 (A): N 119.033 119.033 124.392 -5.359 RESID 198 (A): HA 4.112 4.112 4.066 0.046 RESID 198 (A): C 178.275 178.275 178.377 -0.102 RESID 198 (A): CA 56.750 56.750 55.011 1.739 RESID 198 (A): CB 20.333 20.333 18.744 1.589 RESID 198 (A): H 7.753 7.753 8.887 -1.134 RESID 199 (D): N 113.794 113.794 116.866 -3.072 RESID 199 (D): HA 4.746 4.746 4.568 0.178 RESID 199 (D): C 177.074 177.074 177.137 -0.063 RESID 199 (D): CA 52.247 52.247 53.940 -1.693 RESID 199 (D): CB 40.258 40.258 41.293 -1.035 RESID 199 (D): H 8.590 8.590 8.256 0.334 RESID 200 (G): N 107.706 107.706 107.542 0.164 RESID 200 (G): C 174.375 174.375 174.348 0.027 RESID 200 (G): CA 45.253 45.253 44.829 0.424 RESID 200 (G): H 7.755 7.755 7.587 0.168 RESID 201 (S): N 115.397 115.397 115.086 0.311 RESID 201 (S): HA 4.333 4.333 4.466 -0.133 RESID 201 (S): C 172.199 172.199 173.685 -1.486 RESID 201 (S): CA 58.962 58.962 58.157 0.805 RESID 201 (S): CB 64.008 64.008 64.264 -0.256 RESID 201 (S): H 7.837 7.837 7.895 -0.058 RESID 202 (S): N 111.618 111.618 116.273 -4.655 RESID 202 (S): HA 5.530 5.530 5.258 0.272 RESID 202 (S): C 177.991 177.991 176.494 1.497 RESID 202 (S): CA 54.380 54.380 56.688 -2.308 RESID 202 (S): CB 64.986 64.986 64.737 0.249 RESID 202 (S): H 8.845 8.845 8.464 0.381 RESID 203 (G): N 118.568 118.568 115.126 3.442 RESID 203 (G): C 176.129 176.129 175.755 0.374 RESID 203 (G): CA 46.211 46.211 46.926 -0.715 RESID 203 (G): H 11.030 11.030 9.155 1.875 RESID 204 (I): N 119.896 119.896 121.525 -1.629 RESID 204 (I): HA 3.749 3.749 3.925 -0.176 RESID 204 (I): C 177.985 177.985 177.156 0.829 RESID 204 (I): CA 66.116 66.116 65.065 1.051 RESID 204 (I): CB 38.216 38.216 37.802 0.414 RESID 204 (I): H 8.056 8.056 7.628 0.428 RESID 205 (D): N 119.187 119.187 120.451 -1.264 RESID 205 (D): HA 4.386 4.386 4.384 0.002 RESID 205 (D): C 177.677 177.677 178.472 -0.795 RESID 205 (D): CA 57.136 57.136 57.709 -0.573 RESID 205 (D): CB 39.672 39.672 40.093 -0.421 RESID 205 (D): H 6.743 6.743 7.647 -0.904 RESID 206 (A): N 119.203 119.203 122.706 -3.503 RESID 206 (A): HA 4.390 4.390 4.381 0.009 RESID 206 (A): C 179.159 179.159 179.733 -0.574 RESID 206 (A): CA 54.400 54.400 54.813 -0.413 RESID 206 (A): CB 18.530 18.530 18.715 -0.185 RESID 206 (A): H 8.046 8.046 7.603 0.443 RESID 207 (V): N 117.439 117.439 118.829 -1.390 RESID 207 (V): HA 3.448 3.448 3.530 -0.082 RESID 207 (V): C 177.561 177.561 178.175 -0.614 RESID 207 (V): CA 67.581 67.581 67.047 0.534 RESID 207 (V): CB 31.701 31.701 31.424 0.277 RESID 207 (V): H 8.143 8.143 8.140 0.003 RESID 208 (E): N 121.267 121.267 119.612 1.655 RESID 208 (E): HA 3.960 3.960 3.952 0.008 RESID 208 (E): C 180.253 180.253 179.188 1.065 RESID 208 (E): CA 60.142 60.142 59.559 0.583 RESID 208 (E): CB 28.984 28.984 29.234 -0.250 RESID 208 (E): H 8.269 8.269 8.134 0.135 RESID 209 (D): N 120.452 120.452 120.089 0.363 RESID 209 (D): HA 4.225 4.225 4.336 -0.111 RESID 209 (D): C 179.720 179.720 178.293 1.427 RESID 209 (D): CA 57.255 57.255 57.196 0.059 RESID 209 (D): CB 40.434 40.434 40.480 -0.046 RESID 209 (D): H 8.406 8.406 7.640 0.766 RESID 210 (I): N 122.144 122.144 119.664 2.480 RESID 210 (I): HA 3.484 3.484 3.497 -0.013 RESID 210 (I): C 177.600 177.600 177.581 0.019 RESID 210 (I): CA 66.071 66.071 65.202 0.869 RESID 210 (I): CB 38.759 38.759 38.083 0.676 RESID 210 (I): H 7.691 7.691 7.440 0.251 RESID 211 (L): N 119.458 119.458 118.798 0.660 RESID 211 (L): HA 4.912 4.912 4.612 0.300 RESID 211 (L): C 174.437 174.437 179.207 -4.770 RESID 211 (L): CA 56.148 56.148 56.383 -0.235 RESID 211 (L): CB 41.300 41.300 41.614 -0.314 RESID 211 (L): H 8.921 8.921 8.452 0.469 RESID 212 (G): N 104.269 104.269 105.809 -1.540 RESID 212 (G): C 174.184 174.184 174.502 -0.318 RESID 212 (G): CA 45.883 45.883 45.746 0.137 RESID 212 (G): H 7.728 7.728 8.010 -0.282 RESID 213 (Q): N 118.283 118.283 118.820 -0.537 RESID 213 (Q): HA 4.262 4.262 4.286 -0.024 RESID 213 (Q): C 175.443 175.443 175.580 -0.137 RESID 213 (Q): CA 56.735 56.735 56.399 0.336 RESID 213 (Q): CB 31.736 31.736 30.182 1.554 RESID 213 (Q): H 7.829 7.829 7.499 0.330 RESID 214 (F): N 117.348 117.348 117.526 -0.178 RESID 214 (F): HA 4.784 4.784 4.912 -0.128 RESID 214 (F): C 172.379 172.379 174.280 -1.901 RESID 214 (F): CA 55.637 55.637 55.894 -0.257 RESID 214 (F): CB 41.110 41.110 40.741 0.369 RESID 214 (F): H 8.333 8.333 7.735 0.598 RESID 215 (D): N 118.416 118.416 120.576 -2.160 RESID 215 (D): HA 4.744 4.744 4.895 -0.151 RESID 215 (D): C 175.595 175.595 174.655 0.940 RESID 215 (D): CA 54.144 54.144 53.156 0.988 RESID 215 (D): CB 41.347 41.347 40.237 1.110 RESID 215 (D): H 8.277 8.277 8.642 -0.365 RESID 216 (V): N 121.240 121.240 121.931 -0.691 RESID 216 (V): HA 4.724 4.724 4.411 0.313 RESID 216 (V): CA 57.710 57.710 58.024 -0.314 RESID 216 (V): CB 34.908 34.908 34.754 0.154 RESID 216 (V): H 6.952 6.952 7.995 -1.043 RESID 217 (P): HA 4.573 4.573 4.611 -0.038 RESID 217 (P): C 175.090 175.090 175.288 -0.198 RESID 217 (P): CA 62.826 62.826 62.739 0.087 RESID 217 (P): CB 31.918 31.918 32.098 -0.180 RESID 218 (V): N 120.582 120.582 124.199 -3.617 RESID 218 (V): HA 4.817 4.817 4.657 0.160 RESID 218 (V): C 174.878 174.878 175.835 -0.957 RESID 218 (V): CA 59.860 59.860 61.257 -1.397 RESID 218 (V): CB 35.950 35.950 33.376 2.574 RESID 218 (V): H 8.107 8.107 8.357 -0.251 RESID 219 (I): N 125.822 125.822 126.851 -1.029 RESID 219 (I): HA 4.440 4.440 4.549 -0.109 RESID 219 (I): C 175.690 175.690 175.489 0.201 RESID 219 (I): CA 59.507 59.507 60.364 -0.857 RESID 219 (I): CB 40.480 40.480 39.192 1.288 RESID 219 (I): H 8.845 8.845 8.941 -0.096 RESID 220 (F): N 126.126 126.126 128.154 -2.028 RESID 220 (F): HA 5.320 5.320 4.875 0.445 RESID 220 (F): C 175.260 175.260 175.496 -0.236 RESID 220 (F): CA 58.438 58.438 57.144 1.294 RESID 220 (F): CB 41.983 41.983 38.352 3.631 RESID 220 (F): H 8.103 8.103 9.381 -1.278 RESID 221 (I): N 124.840 124.840 126.413 -1.573 RESID 221 (I): HA 5.361 5.361 4.912 0.449 RESID 221 (I): C 175.464 175.464 175.633 -0.169 RESID 221 (I): CA 60.751 60.751 61.202 -0.451 RESID 221 (I): CB 37.966 37.966 37.715 0.251 RESID 221 (I): H 8.420 8.420 8.040 0.380 RESID 222 (T): N 115.843 115.843 122.030 -6.187 RESID 222 (T): HA 5.722 5.722 5.290 0.432 RESID 222 (T): C 172.587 172.587 173.316 -0.729 RESID 222 (T): CA 58.885 58.885 60.359 -1.474 RESID 222 (T): CB 69.908 69.908 72.193 -2.285 RESID 222 (T): H 8.005 8.005 8.931 -0.926 RESID 223 (A): N 131.836 131.836 127.274 4.562 RESID 223 (A): HA 4.498 4.498 4.477 0.021 RESID 223 (A): C 176.059 176.059 176.109 -0.050 RESID 223 (A): CA 52.033 52.033 51.156 0.877 RESID 223 (A): CB 19.680 19.680 19.386 0.294 RESID 223 (A): H 9.495 9.495 8.387 1.108 RESID 224 (Y): N 119.898 119.898 118.070 1.828 RESID 224 (Y): HA 5.250 5.250 4.862 0.388 RESID 224 (Y): CA 55.300 55.300 54.980 0.320 RESID 224 (Y): CB 38.830 38.830 37.692 1.138 RESID 224 (Y): H 9.707 9.707 7.413 2.294 RESID 225 (P): HA 3.880 3.880 4.176 -0.296 RESID 225 (P): C 177.772 177.772 178.415 -0.643 RESID 225 (P): CA 65.160 65.160 65.396 -0.236 RESID 225 (P): CB 32.014 32.014 31.655 0.359 RESID 226 (E): N 119.771 119.771 117.840 1.931 RESID 226 (E): HA 4.102 4.102 4.095 0.007 RESID 226 (E): C 178.637 178.637 178.935 -0.298 RESID 226 (E): CA 59.149 59.149 59.047 0.101 RESID 226 (E): CB 27.440 27.440 28.327 -0.887 RESID 226 (E): H 10.146 10.146 8.751 1.395 RESID 227 (R): N 119.678 119.678 120.418 -0.740 RESID 227 (R): HA 4.096 4.096 4.147 -0.051 RESID 227 (R): C 176.804 176.804 177.948 -1.144 RESID 227 (R): CA 58.118 58.118 58.140 -0.022 RESID 227 (R): CB 30.062 30.062 30.149 -0.087 RESID 227 (R): H 7.952 7.952 7.683 0.269 RESID 228 (L): N 116.682 116.682 117.232 -0.550 RESID 228 (L): HA 4.133 4.133 4.230 -0.097 RESID 228 (L): C 177.198 177.198 176.281 0.917 RESID 228 (L): CA 55.209 55.209 55.266 -0.057 RESID 228 (L): CB 43.142 43.142 42.572 0.570 RESID 228 (L): H 7.633 7.633 7.639 -0.006 RESID 229 (L): N 120.432 120.432 116.084 4.348 RESID 229 (L): HA 4.552 4.552 4.519 0.033 RESID 229 (L): C 176.861 176.861 177.066 -0.205 RESID 229 (L): CA 54.065 54.065 55.145 -1.080 RESID 229 (L): CB 41.061 41.061 42.154 -1.093 RESID 229 (L): H 7.299 7.299 7.635 -0.336 RESID 230 (T): N 111.061 111.061 112.853 -1.792 RESID 230 (T): HA 4.320 4.320 4.405 -0.085 RESID 230 (T): C 175.564 175.564 175.435 0.129 RESID 230 (T): CA 61.865 61.865 62.828 -0.962 RESID 230 (T): CB 69.888 69.888 69.411 0.477 RESID 230 (T): H 7.474 7.474 7.536 -0.062 RESID 231 (G): N 110.256 110.256 109.713 0.543 RESID 231 (G): C 174.123 174.123 172.527 1.596 RESID 231 (G): CA 45.731 45.731 45.208 0.523 RESID 231 (G): H 8.595 8.595 7.549 1.046 RESID 232 (D): N 118.907 118.907 118.045 0.862 RESID 232 (D): HA 4.557 4.557 4.646 -0.089 RESID 232 (D): C 175.125 175.125 176.022 -0.897 RESID 232 (D): CA 54.330 54.330 53.728 0.602 RESID 232 (D): CB 40.764 40.764 42.336 -1.572 RESID 232 (D): H 8.237 8.237 7.540 0.697 RESID 233 (R): N 118.957 118.957 123.754 -4.797 RESID 233 (R): HA 4.665 4.665 4.097 0.568 RESID 233 (R): CA 53.839 53.839 59.160 -5.321 RESID 233 (R): CB 30.931 30.931 28.724 2.207 RESID 233 (R): H 7.531 7.531 8.500 -0.969 RESID 234 (P): HA 4.390 4.390 4.413 -0.023 RESID 234 (P): C 176.481 176.481 175.610 0.871 RESID 234 (P): CA 62.730 62.730 63.008 -0.278 RESID 234 (P): CB 32.092 32.092 31.947 0.145 RESID 235 (E): N 123.188 123.188 122.542 0.646 RESID 235 (E): HA 4.220 4.220 4.336 -0.116 RESID 235 (E): CA 55.405 55.405 53.964 1.441 RESID 235 (E): CB 28.910 28.910 30.067 -1.157 RESID 235 (E): H 8.640 8.640 8.278 0.362 RESID 236 (P): HA 4.573 4.573 4.306 0.267 RESID 236 (P): C 176.313 176.313 176.515 -0.202 RESID 236 (P): CA 62.515 62.515 62.832 -0.317 RESID 236 (P): CB 31.870 31.870 32.048 -0.178 RESID 237 (T): N 118.410 118.410 116.897 1.513 RESID 237 (T): HA 3.808 3.808 3.878 -0.070 RESID 237 (T): C 174.155 174.155 174.319 -0.164 RESID 237 (T): CA 65.241 65.241 64.542 0.699 RESID 237 (T): CB 69.379 69.379 68.921 0.458 RESID 237 (T): H 8.094 8.094 8.457 -0.363 RESID 238 (Y): N 118.020 118.020 118.953 -0.933 RESID 238 (Y): HA 4.978 4.978 4.682 0.296 RESID 238 (Y): C 173.745 173.745 173.672 0.073 RESID 238 (Y): CA 56.602 56.602 57.127 -0.525 RESID 238 (Y): CB 41.128 41.128 39.915 1.213 RESID 238 (Y): H 8.397 8.397 8.060 0.337 RESID 239 (L): N 127.038 127.038 125.724 1.314 RESID 239 (L): HA 5.220 5.220 5.250 -0.030 RESID 239 (L): C 174.452 174.452 175.096 -0.644 RESID 239 (L): CA 54.395 54.395 54.119 0.276 RESID 239 (L): CB 45.258 45.258 44.944 0.314 RESID 239 (L): H 8.665 8.665 8.646 0.019 RESID 240 (V): N 129.938 129.938 126.809 3.129 RESID 240 (V): HA 4.335 4.335 4.552 -0.217 RESID 240 (V): C 174.425 174.425 174.805 -0.380 RESID 240 (V): CA 61.176 61.176 61.039 0.137 RESID 240 (V): CB 34.295 34.295 35.398 -1.103 RESID 240 (V): H 9.692 9.692 9.224 0.468 RESID 241 (T): N 116.880 116.880 118.324 -1.444 RESID 241 (T): HA 5.040 5.040 5.314 -0.274 RESID 241 (T): C 175.085 175.085 174.457 0.628 RESID 241 (T): CA 60.680 60.680 60.429 0.251 RESID 241 (T): CB 69.481 69.481 70.095 -0.614 RESID 241 (T): H 8.116 8.116 8.529 -0.413 RESID 242 (K): N 120.868 120.868 124.464 -3.596 RESID 242 (K): HA 4.419 4.419 4.885 -0.466 RESID 242 (K): CA 53.910 53.910 54.099 -0.189 RESID 242 (K): CB 34.800 34.800 32.932 1.868 RESID 242 (K): H 7.388 7.388 8.213 -0.825 RESID 243 (P): HA 4.435 4.435 4.186 0.249 RESID 243 (P): C 175.886 175.886 175.545 0.341 RESID 243 (P): CA 62.162 62.162 62.477 -0.315 RESID 243 (P): CB 34.322 34.322 32.029 2.293 RESID 244 (F): N 118.983 118.983 118.977 0.006 RESID 244 (F): HA 5.286 5.286 5.002 0.284 RESID 244 (F): C 175.356 175.356 175.699 -0.343 RESID 244 (F): CA 54.426 54.426 55.875 -1.449 RESID 244 (F): CB 41.931 41.931 40.656 1.275 RESID 244 (F): H 7.917 7.917 7.214 0.703 RESID 245 (Q): N 119.327 119.327 121.354 -2.027 RESID 245 (Q): HA 4.720 4.720 4.513 0.207 RESID 245 (Q): C 177.795 177.795 176.746 1.049 RESID 245 (Q): CA 53.735 53.735 54.974 -1.239 RESID 245 (Q): CB 30.130 30.130 29.788 0.342 RESID 245 (Q): H 8.875 8.875 8.673 0.202 RESID 246 (E): N 125.553 125.553 126.061 -0.508 RESID 246 (E): HA 3.825 3.825 4.039 -0.214 RESID 246 (E): C 178.576 178.576 178.743 -0.167 RESID 246 (E): CA 61.236 61.236 59.885 1.351 RESID 246 (E): CB 29.500 29.500 29.609 -0.109 RESID 246 (E): H 9.501 9.501 9.274 0.227 RESID 247 (S): N 113.406 113.406 114.231 -0.825 RESID 247 (S): HA 4.050 4.050 4.368 -0.318 RESID 247 (S): C 176.709 176.709 176.750 -0.041 RESID 247 (S): CA 61.710 61.710 61.345 0.365 RESID 247 (S): CB 61.442 61.442 62.835 -1.393 RESID 247 (S): H 8.873 8.873 8.408 0.465 RESID 248 (T): N 119.319 119.319 119.007 0.312 RESID 248 (T): HA 4.090 4.090 4.081 0.009 RESID 248 (T): C 177.370 177.370 176.659 0.711 RESID 248 (T): CA 65.590 65.590 66.273 -0.684 RESID 248 (T): CB 68.582 68.582 68.581 0.001 RESID 248 (T): H 7.352 7.352 8.111 -0.759 RESID 249 (V): N 123.167 123.167 121.075 2.092 RESID 249 (V): HA 3.266 3.266 3.635 -0.369 RESID 249 (V): C 176.866 176.866 178.048 -1.182 RESID 249 (V): CA 67.641 67.641 66.303 1.338 RESID 249 (V): CB 31.290 31.290 30.532 0.758 RESID 249 (V): H 7.469 7.469 8.448 -0.979 RESID 250 (R): N 118.374 118.374 119.737 -1.363 RESID 250 (R): HA 3.759 3.759 3.917 -0.158 RESID 250 (R): C 178.607 178.607 178.862 -0.255 RESID 250 (R): CA 61.175 61.175 60.164 1.011 RESID 250 (R): CB 30.753 30.753 29.913 0.840 RESID 250 (R): H 8.446 8.446 8.241 0.205 RESID 251 (T): N 114.355 114.355 115.925 -1.570 RESID 251 (T): HA 3.950 3.950 3.988 -0.038 RESID 251 (T): C 176.339 176.339 176.799 -0.460 RESID 251 (T): CA 66.234 66.234 67.256 -1.022 RESID 251 (T): CB 68.930 68.930 68.354 0.576 RESID 251 (T): H 8.340 8.340 8.578 -0.238 RESID 252 (T): N 119.251 119.251 118.923 0.328 RESID 252 (T): HA 3.940 3.940 4.191 -0.251 RESID 252 (T): C 175.333 175.333 176.433 -1.100 RESID 252 (T): CA 67.744 67.744 66.652 1.092 RESID 252 (T): CB 67.891 67.891 68.473 -0.582 RESID 252 (T): H 7.935 7.935 7.965 -0.030 RESID 253 (I): N 121.428 121.428 122.358 -0.930 RESID 253 (I): HA 3.211 3.211 3.523 -0.312 RESID 253 (I): C 176.478 176.478 177.799 -1.321 RESID 253 (I): CA 66.695 66.695 65.155 1.540 RESID 253 (I): CB 37.696 37.696 37.553 0.143 RESID 253 (I): H 8.262 8.262 8.586 -0.324 RESID 254 (S): N 112.268 112.268 114.284 -2.016 RESID 254 (S): HA 4.004 4.004 4.162 -0.158 RESID 254 (S): C 176.881 176.881 176.477 0.404 RESID 254 (S): CA 62.729 62.729 61.633 1.096 RESID 254 (S): CB 62.224 62.224 63.214 -0.990 RESID 254 (S): H 7.541 7.541 8.044 -0.503 RESID 255 (Q): N 120.823 120.823 119.506 1.317 RESID 255 (Q): HA 4.032 4.032 4.278 -0.246 RESID 255 (Q): C 177.840 177.840 178.232 -0.392 RESID 255 (Q): CA 58.907 58.907 58.288 0.619 RESID 255 (Q): CB 28.839 28.839 28.761 0.078 RESID 255 (Q): H 8.006 8.006 7.788 0.218 RESID 256 (A): N 121.072 121.072 123.176 -2.104 RESID 256 (A): HA 3.977 3.977 4.002 -0.025 RESID 256 (A): C 179.612 179.612 180.210 -0.598 RESID 256 (A): CA 54.335 54.335 54.262 0.073 RESID 256 (A): CB 18.375 18.375 18.006 0.369 RESID 256 (A): H 8.134 8.134 8.099 0.035 RESID 257 (L): N 113.604 113.604 116.470 -2.866 RESID 257 (L): HA 4.238 4.238 4.209 0.029 RESID 257 (L): C 177.969 177.969 177.543 0.426 RESID 257 (L): CA 55.244 55.244 55.678 -0.434 RESID 257 (L): CB 41.765 41.765 41.629 0.136 RESID 257 (L): H 7.543 7.543 7.861 -0.318 RESID 258 (F): N 120.976 120.976 120.961 0.015 RESID 258 (F): HA 4.353 4.353 4.306 0.047 RESID 258 (F): C 176.674 176.674 176.437 0.237 RESID 258 (F): CA 59.971 59.971 61.096 -1.125 RESID 258 (F): CB 39.406 39.406 40.624 -1.218 RESID 258 (F): H 7.811 7.811 7.599 0.212 RESID 259 (F): N 118.973 118.973 119.179 -0.206 RESID 259 (F): HA 4.447 4.447 4.562 -0.116 RESID 259 (F): C 175.922 175.922 174.975 0.947 RESID 259 (F): CA 58.741 58.741 58.845 -0.104 RESID 259 (F): CB 39.051 39.051 37.236 1.815 RESID 259 (F): H 8.063 8.063 8.025 0.038 RESID 260 (Q): N 120.280 120.280 119.160 1.120 RESID 260 (Q): HA 4.200 4.200 4.650 -0.450 RESID 260 (Q): C 175.597 175.597 174.951 0.646 RESID 260 (Q): CA 56.408 56.408 53.577 2.831 RESID 260 (Q): CB 29.460 29.460 32.261 -2.801 RESID 260 (Q): H 7.779 7.779 7.658 0.121 RESID 261 (N): N 118.743 118.743 116.119 2.624 RESID 261 (N): HA 4.710 4.710 4.689 0.021 RESID 261 (N): C 174.821 174.821 175.931 -1.110 RESID 261 (N): CA 53.285 53.285 53.900 -0.615 RESID 261 (N): CB 39.375 39.375 38.341 1.034 RESID 261 (N): H 8.145 8.145 8.820 -0.675 RESID 262 (S): N 117.080 117.080 115.136 1.944 RESID 262 (S): HA 4.700 4.700 4.619 0.081 RESID 262 (S): CA 56.504 56.504 59.275 -2.771 RESID 262 (S): CB 63.352 63.352 62.566 0.786 RESID 262 (S): H 8.115 8.115 8.468 -0.353 RESID 263 (P): HA 4.486 4.486 4.482 0.004 RESID 263 (P): C 177.114 177.114 176.124 0.990 RESID 263 (P): CA 63.435 63.435 62.586 0.849 RESID 263 (P): CB 32.326 32.326 32.013 0.313 RESID 264 (T): N 113.992 113.992 112.558 1.434 RESID 264 (T): HA 4.308 4.308 4.386 -0.078 RESID 264 (T): C 174.137 174.137 174.412 -0.275 RESID 264 (T): CA 61.855 61.855 61.278 0.577 RESID 264 (T): CB 69.866 69.866 68.681 1.185 RESID 264 (T): H 8.133 8.133 8.234 -0.101 RESID 265 (A): N 127.501 127.501 125.498 2.003 RESID 265 (A): HA 4.411 4.411 4.541 -0.130 RESID 265 (A): C 176.579 176.579 176.296 0.283 RESID 265 (A): CA 52.571 52.571 51.651 0.920 RESID 265 (A): CB 19.452 19.452 18.511 0.941 RESID 265 (A): H 8.221 8.221 7.814 0.407 N HA C CA CB H RESID 140 (M): 3.338 -0.086 -0.115 0.997 -0.744 0.515 RESID 141 (G): 3.624 ----- 0.518 1.564 ----- 0.662 RESID 142 (S): 0.079 0.022 0.177 -0.150 -0.432 -0.239 RESID 143 (T): 6.603 0.006 -1.988 -0.158 -1.708 2.050 RESID 144 (N): -3.911 0.328 1.153 -1.841 0.106 0.203 RESID 145 (V): 3.337 -0.083 0.481 0.989 -0.312 0.757 RESID 146 (L): 1.486 -0.242 -1.329 -0.002 0.359 -0.237 RESID 147 (I): -0.826 0.206 -0.314 0.402 1.491 -0.478 RESID 148 (I): -0.321 -0.025 -0.007 -0.599 0.376 0.413 RESID 149 (E): -0.916 -0.466 -1.082 2.083 -2.264 -0.129 RESID 150 (D): -1.811 0.160 -1.260 -1.295 0.267 0.161 RESID 151 (E): 6.814 0.286 ----- 0.090 -0.348 2.225 RESID 152 (P): ----- 0.186 0.465 -0.371 0.743 ----- RESID 153 (L): -0.220 0.107 1.147 0.477 0.431 0.835 RESID 154 (I): -0.995 0.247 -0.143 -2.024 -0.841 -0.250 RESID 155 (S): -1.402 -0.336 0.193 0.188 -0.558 0.252 RESID 156 (M): -1.516 -0.149 -0.061 0.312 0.661 -0.043 RESID 157 (Q): -1.013 0.052 1.418 0.186 0.349 -0.358 RESID 158 (L): 0.164 0.119 -0.765 0.101 0.618 0.056 RESID 159 (E): 1.518 -0.195 -0.384 0.368 0.518 0.567 RESID 160 (D): -1.484 -0.036 0.762 0.244 -0.345 -0.051 RESID 161 (L): 1.319 0.045 1.834 0.584 0.668 0.373 RESID 162 (V): 2.010 -0.184 1.165 2.219 0.099 0.759 RESID 163 (R): -1.455 0.141 -12.423 0.495 0.068 -0.183 RESID 164 (S): 2.491 0.033 -0.764 0.873 -0.244 0.114 RESID 165 (L): 2.171 0.127 -0.477 -0.771 1.331 -0.032 RESID 166 (G): 1.575 ----- -0.431 -0.231 ----- 0.104 RESID 167 (H): 0.424 0.112 0.502 -0.431 0.484 -0.834 RESID 168 (D): -0.606 0.085 -0.275 0.531 -0.399 -0.149 RESID 169 (I): 0.617 0.194 0.453 -1.367 -0.632 0.456 RESID 170 (A): 1.768 -0.545 -0.156 -0.214 -0.699 0.297 RESID 171 (G): -0.966 ----- -1.263 -0.333 ----- -0.332 RESID 172 (T): -0.137 0.161 -0.122 -0.364 -0.736 -0.061 RESID 173 (A): -1.093 -0.088 -0.718 -0.784 0.452 0.124 RESID 174 (A): -2.934 -0.183 -1.505 -1.426 2.030 -0.209 RESID 175 (T): -4.664 -0.302 -1.069 -0.628 1.596 -0.315 RESID 176 (R): 3.163 -0.286 -0.014 -0.711 1.185 0.484 RESID 177 (T): 0.976 -0.055 0.281 -0.048 0.525 0.516 RESID 178 (Q): -0.952 0.183 1.080 -0.049 0.423 0.227 RESID 179 (A): 1.712 -0.137 -1.981 0.355 -0.277 0.257 RESID 180 (Q): 0.152 0.052 0.852 -0.353 -0.737 -0.406 RESID 181 (E): -0.402 -0.092 0.250 0.047 0.368 -0.322 RESID 182 (A): -1.261 0.121 1.693 -0.150 0.101 -0.444 RESID 183 (V): -2.579 -0.135 -0.994 -0.146 -0.017 -0.019 RESID 184 (A): -1.056 -0.025 0.417 -0.397 -0.290 -0.504 RESID 185 (K): -1.103 -0.018 -0.274 0.009 0.283 -0.590 RESID 186 (E): -0.499 -0.105 -1.342 0.277 0.254 -0.369 RESID 187 (K): -1.396 -0.097 ----- 0.640 0.310 -0.143 RESID 188 (P): ----- -0.180 -1.387 -0.140 -0.024 ----- RESID 189 (G): -0.950 ----- -0.078 -0.005 ----- 0.014 RESID 190 (L): -1.238 -0.606 -0.091 -0.238 -0.972 -0.032 RESID 191 (V): 3.217 -0.171 -0.786 -0.063 -0.608 -0.682 RESID 192 (L): 2.875 -0.291 -0.298 0.377 -3.253 -0.335 RESID 193 (A): 1.759 -0.026 -0.135 0.486 -0.395 0.665 RESID 194 (D): 2.973 0.051 -3.864 -0.206 0.055 0.415 RESID 195 (I): -3.296 -0.010 -0.281 3.051 0.932 1.058 RESID 196 (Q): 0.199 0.072 -0.602 0.595 -1.185 -0.062 RESID 197 (L): 2.705 0.034 2.381 1.801 -5.460 -0.514 RESID 198 (A): -5.359 0.046 -0.102 1.739 1.589 -1.134 RESID 199 (D): -3.072 0.178 -0.063 -1.693 -1.035 0.334 RESID 200 (G): 0.164 ----- 0.027 0.424 ----- 0.168 RESID 201 (S): 0.311 -0.133 -1.486 0.805 -0.256 -0.058 RESID 202 (S): -4.655 0.272 1.497 -2.308 0.249 0.381 RESID 203 (G): 3.442 ----- 0.374 -0.715 ----- 1.875 RESID 204 (I): -1.629 -0.176 0.829 1.051 0.414 0.428 RESID 205 (D): -1.264 0.002 -0.795 -0.573 -0.421 -0.904 RESID 206 (A): -3.503 0.009 -0.574 -0.413 -0.185 0.443 RESID 207 (V): -1.390 -0.082 -0.614 0.534 0.277 0.003 RESID 208 (E): 1.655 0.008 1.065 0.583 -0.250 0.135 RESID 209 (D): 0.363 -0.111 1.427 0.059 -0.046 0.766 RESID 210 (I): 2.480 -0.013 0.019 0.869 0.676 0.251 RESID 211 (L): 0.660 0.300 -4.770 -0.235 -0.314 0.469 RESID 212 (G): -1.540 ----- -0.318 0.137 ----- -0.282 RESID 213 (Q): -0.537 -0.024 -0.137 0.336 1.554 0.330 RESID 214 (F): -0.178 -0.128 -1.901 -0.257 0.369 0.598 RESID 215 (D): -2.160 -0.151 0.940 0.988 1.110 -0.365 RESID 216 (V): -0.691 0.313 ----- -0.314 0.154 -1.043 RESID 217 (P): ----- -0.038 -0.198 0.087 -0.180 ----- RESID 218 (V): -3.617 0.160 -0.957 -1.397 2.574 -0.251 RESID 219 (I): -1.029 -0.109 0.201 -0.857 1.288 -0.096 RESID 220 (F): -2.028 0.445 -0.236 1.294 3.631 -1.278 RESID 221 (I): -1.573 0.449 -0.169 -0.451 0.251 0.380 RESID 222 (T): -6.187 0.432 -0.729 -1.474 -2.285 -0.926 RESID 223 (A): 4.562 0.021 -0.050 0.877 0.294 1.108 RESID 224 (Y): 1.828 0.388 ----- 0.320 1.138 2.294 RESID 225 (P): ----- -0.296 -0.643 -0.236 0.359 ----- RESID 226 (E): 1.931 0.007 -0.298 0.101 -0.887 1.395 RESID 227 (R): -0.740 -0.051 -1.144 -0.022 -0.087 0.269 RESID 228 (L): -0.550 -0.097 0.917 -0.057 0.570 -0.006 RESID 229 (L): 4.348 0.033 -0.205 -1.080 -1.093 -0.336 RESID 230 (T): -1.792 -0.085 0.129 -0.962 0.477 -0.062 RESID 231 (G): 0.543 ----- 1.596 0.523 ----- 1.046 RESID 232 (D): 0.862 -0.089 -0.897 0.602 -1.572 0.697 RESID 233 (R): -4.797 0.568 ----- -5.321 2.207 -0.969 RESID 234 (P): ----- -0.023 0.871 -0.278 0.145 ----- RESID 235 (E): 0.646 -0.116 ----- 1.441 -1.157 0.362 RESID 236 (P): ----- 0.267 -0.202 -0.317 -0.178 ----- RESID 237 (T): 1.513 -0.070 -0.164 0.699 0.458 -0.363 RESID 238 (Y): -0.933 0.296 0.073 -0.525 1.213 0.337 RESID 239 (L): 1.314 -0.030 -0.644 0.276 0.314 0.019 RESID 240 (V): 3.129 -0.217 -0.380 0.137 -1.103 0.468 RESID 241 (T): -1.444 -0.274 0.628 0.251 -0.614 -0.413 RESID 242 (K): -3.596 -0.466 ----- -0.189 1.868 -0.825 RESID 243 (P): ----- 0.249 0.341 -0.315 2.293 ----- RESID 244 (F): 0.006 0.284 -0.343 -1.449 1.275 0.703 RESID 245 (Q): -2.027 0.207 1.049 -1.239 0.342 0.202 RESID 246 (E): -0.508 -0.214 -0.167 1.351 -0.109 0.227 RESID 247 (S): -0.825 -0.318 -0.041 0.365 -1.393 0.465 RESID 248 (T): 0.312 0.009 0.711 -0.684 0.001 -0.759 RESID 249 (V): 2.092 -0.369 -1.182 1.338 0.758 -0.979 RESID 250 (R): -1.363 -0.158 -0.255 1.011 0.840 0.205 RESID 251 (T): -1.570 -0.038 -0.460 -1.022 0.576 -0.238 RESID 252 (T): 0.328 -0.251 -1.100 1.092 -0.582 -0.030 RESID 253 (I): -0.930 -0.312 -1.321 1.540 0.143 -0.324 RESID 254 (S): -2.016 -0.158 0.404 1.096 -0.990 -0.503 RESID 255 (Q): 1.317 -0.246 -0.392 0.619 0.078 0.218 RESID 256 (A): -2.104 -0.025 -0.598 0.073 0.369 0.035 RESID 257 (L): -2.866 0.029 0.426 -0.434 0.136 -0.318 RESID 258 (F): 0.015 0.047 0.237 -1.125 -1.218 0.212 RESID 259 (F): -0.206 -0.116 0.947 -0.104 1.815 0.038 RESID 260 (Q): 1.120 -0.450 0.646 2.831 -2.801 0.121 RESID 261 (N): 2.624 0.021 -1.110 -0.615 1.034 -0.675 RESID 262 (S): 1.944 0.081 ----- -2.771 0.786 -0.353 RESID 263 (P): ----- 0.004 0.990 0.849 0.313 ----- RESID 264 (T): 1.434 -0.078 -0.275 0.577 1.185 -0.101 RESID 265 (A): 2.003 -0.130 0.283 0.920 0.941 0.407 DATA CS_STAT_INFO N RMS: 2.289 ppm Count: 118 Average Difference: 0.065 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 135 Average Difference: -0.001 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.526 ppm Count: 119 Average Difference: 0.238 +/- 1.513 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 127 Average Difference: -0.018 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 119 Average Difference: -0.105 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 118 Average Difference: -0.085 +/- 0.627 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.150 0.222 RESID 139 (A): C 177.850 177.850 177.231 0.619 RESID 139 (A): CA 52.408 52.408 52.372 0.036 RESID 139 (A): CB 19.579 19.579 18.727 0.852 RESID 140 (M): N 120.049 120.049 120.956 -0.907 RESID 140 (M): HA 4.421 4.421 4.625 -0.204 RESID 140 (M): C 176.756 176.756 176.094 0.662 RESID 140 (M): CA 56.070 56.070 53.481 2.589 RESID 140 (M): CB 32.650 32.650 31.035 1.615 RESID 140 (M): H 8.572 8.572 8.181 0.391 RESID 141 (G): N 111.347 111.347 111.024 0.323 RESID 141 (G): C 173.854 173.854 173.547 0.307 RESID 141 (G): CA 45.331 45.331 44.419 0.912 RESID 141 (G): H 8.515 8.515 7.926 0.589 RESID 142 (S): N 116.088 116.088 118.133 -2.045 RESID 142 (S): HA 4.741 4.741 4.479 0.262 RESID 142 (S): C 174.411 174.411 174.650 -0.239 RESID 142 (S): CA 58.188 58.188 58.118 0.070 RESID 142 (S): CB 64.751 64.751 63.747 1.004 RESID 142 (S): H 7.980 7.980 8.144 -0.164 RESID 143 (T): N 123.817 123.817 122.270 1.547 RESID 143 (T): HA 4.594 4.594 4.385 0.209 RESID 143 (T): C 171.685 171.685 174.521 -2.836 RESID 143 (T): CA 61.526 61.526 62.447 -0.921 RESID 143 (T): CB 69.918 69.918 69.007 0.911 RESID 143 (T): H 10.544 10.544 8.635 1.909 RESID 144 (N): N 121.522 121.522 126.353 -4.831 RESID 144 (N): HA 5.129 5.129 4.846 0.283 RESID 144 (N): C 174.936 174.936 173.850 1.086 RESID 144 (N): CA 51.150 51.150 52.939 -1.789 RESID 144 (N): CB 38.750 38.750 38.696 0.054 RESID 144 (N): H 8.838 8.838 8.561 0.277 RESID 145 (V): N 124.198 124.198 120.784 3.414 RESID 145 (V): HA 4.600 4.600 4.796 -0.196 RESID 145 (V): C 175.930 175.930 175.513 0.417 RESID 145 (V): CA 62.186 62.186 61.138 1.048 RESID 145 (V): CB 34.662 34.662 34.813 -0.151 RESID 145 (V): H 9.008 9.008 8.636 0.372 RESID 146 (L): N 131.305 131.305 129.601 1.704 RESID 146 (L): HA 4.951 4.951 5.037 -0.086 RESID 146 (L): C 173.573 173.573 174.928 -1.355 RESID 146 (L): CA 53.505 53.505 53.755 -0.250 RESID 146 (L): CB 44.500 44.500 43.704 0.796 RESID 146 (L): H 8.785 8.785 8.943 -0.158 RESID 147 (I): N 127.623 127.623 128.489 -0.866 RESID 147 (I): HA 4.497 4.497 4.450 0.047 RESID 147 (I): C 174.228 174.228 175.007 -0.779 RESID 147 (I): CA 61.109 61.109 60.649 0.460 RESID 147 (I): CB 40.243 40.243 38.102 2.140 RESID 147 (I): H 8.198 8.198 8.961 -0.763 RESID 148 (I): N 128.919 128.919 129.440 -0.521 RESID 148 (I): HA 4.957 4.957 4.677 0.280 RESID 148 (I): C 174.672 174.672 174.649 0.023 RESID 148 (I): CA 59.822 59.822 60.765 -0.943 RESID 148 (I): CB 38.309 38.309 37.391 0.918 RESID 148 (I): H 9.375 9.375 9.094 0.281 RESID 149 (E): N 126.260 126.260 127.163 -0.903 RESID 149 (E): HA 4.196 4.196 4.636 -0.440 RESID 149 (E): C 173.474 173.474 174.724 -1.250 RESID 149 (E): CA 57.720 57.720 55.456 2.264 RESID 149 (E): CB 30.857 30.857 32.988 -2.131 RESID 149 (E): H 8.396 8.396 8.122 0.274 RESID 150 (D): N 124.627 124.627 126.717 -2.090 RESID 150 (D): HA 4.698 4.698 4.536 0.162 RESID 150 (D): C 175.705 175.705 176.991 -1.286 RESID 150 (D): CA 54.449 54.449 55.795 -1.346 RESID 150 (D): CB 42.112 42.112 41.875 0.237 RESID 150 (D): H 8.983 8.983 8.835 0.148 RESID 151 (E): N 127.248 127.248 120.478 6.770 RESID 151 (E): HA 4.805 4.805 4.577 0.228 RESID 151 (E): CA 54.820 54.820 54.464 0.356 RESID 151 (E): CB 29.553 29.553 29.883 -0.330 RESID 151 (E): H 10.377 10.377 8.232 2.145 RESID 152 (P): HA 4.438 4.438 4.246 0.192 RESID 152 (P): C 178.672 178.672 178.246 0.426 RESID 152 (P): CA 65.091 65.091 65.566 -0.475 RESID 152 (P): CB 32.596 32.596 31.789 0.807 RESID 153 (L): N 116.564 116.564 115.563 1.001 RESID 153 (L): HA 4.163 4.163 4.077 0.086 RESID 153 (L): C 180.216 180.216 179.016 1.200 RESID 153 (L): CA 58.354 58.354 57.609 0.745 RESID 153 (L): CB 41.717 41.717 41.346 0.370 RESID 153 (L): H 8.896 8.896 8.130 0.766 RESID 154 (I): N 117.753 117.753 118.721 -0.968 RESID 154 (I): HA 4.078 4.078 3.880 0.198 RESID 154 (I): C 177.900 177.900 178.052 -0.152 RESID 154 (I): CA 62.874 62.874 64.718 -1.843 RESID 154 (I): CB 36.800 36.800 37.838 -1.038 RESID 154 (I): H 7.110 7.110 7.486 -0.376 RESID 155 (S): N 115.948 115.948 117.188 -1.240 RESID 155 (S): HA 3.817 3.817 4.130 -0.313 RESID 155 (S): C 176.890 176.890 176.986 -0.096 RESID 155 (S): CA 62.662 62.662 62.213 0.449 RESID 155 (S): CB 62.218 62.218 63.082 -0.864 RESID 155 (S): H 8.648 8.648 8.548 0.100 RESID 156 (M): N 118.403 118.403 119.874 -1.471 RESID 156 (M): HA 4.218 4.218 4.360 -0.142 RESID 156 (M): C 177.999 177.999 178.109 -0.110 RESID 156 (M): CA 59.139 59.139 58.942 0.197 RESID 156 (M): CB 33.131 33.131 32.350 0.781 RESID 156 (M): H 8.511 8.511 8.487 0.024 RESID 157 (Q): N 120.125 120.125 121.152 -1.027 RESID 157 (Q): HA 4.214 4.214 4.119 0.095 RESID 157 (Q): C 179.832 179.832 178.275 1.557 RESID 157 (Q): CA 59.096 59.096 59.003 0.093 RESID 157 (Q): CB 28.500 28.500 28.300 0.200 RESID 157 (Q): H 7.428 7.428 7.730 -0.302 RESID 158 (L): N 119.948 119.948 120.018 -0.070 RESID 158 (L): HA 4.010 4.010 3.863 0.147 RESID 158 (L): C 178.184 178.184 179.000 -0.816 RESID 158 (L): CA 57.949 57.949 57.912 0.037 RESID 158 (L): CB 42.155 42.155 41.475 0.680 RESID 158 (L): H 8.605 8.605 8.612 -0.007 RESID 159 (E): N 121.338 121.338 119.827 1.511 RESID 159 (E): HA 3.649 3.649 3.863 -0.214 RESID 159 (E): C 178.262 178.262 178.931 -0.669 RESID 159 (E): CA 60.368 60.368 59.949 0.419 RESID 159 (E): CB 29.903 29.903 29.289 0.614 RESID 159 (E): H 8.958 8.958 8.531 0.427 RESID 160 (D): N 118.294 118.294 120.040 -1.746 RESID 160 (D): HA 4.345 4.345 4.400 -0.055 RESID 160 (D): C 179.444 179.444 178.666 0.778 RESID 160 (D): CA 57.459 57.459 57.203 0.256 RESID 160 (D): CB 40.550 40.550 40.896 -0.346 RESID 160 (D): H 8.141 8.141 8.092 0.049 RESID 161 (L): N 122.359 122.359 120.199 2.160 RESID 161 (L): HA 4.121 4.121 3.955 0.166 RESID 161 (L): C 180.241 180.241 178.996 1.245 RESID 161 (L): CA 58.595 58.595 58.002 0.594 RESID 161 (L): CB 42.630 42.630 42.202 0.428 RESID 161 (L): H 8.103 8.103 8.072 0.031 RESID 162 (V): N 120.495 120.495 117.911 2.584 RESID 162 (V): HA 3.450 3.450 3.755 -0.305 RESID 162 (V): C 178.671 178.671 177.166 1.505 RESID 162 (V): CA 67.731 67.731 65.216 2.515 RESID 162 (V): CB 31.807 31.807 31.961 -0.154 RESID 162 (V): H 8.832 8.832 8.398 0.434 RESID 163 (R): N 119.183 119.183 120.526 -1.343 RESID 163 (R): HA 4.525 4.525 4.470 0.055 RESID 163 (R): C 166.849 166.849 179.111 -12.262 RESID 163 (R): CA 59.766 59.766 59.467 0.299 RESID 163 (R): CB 30.068 30.068 30.022 0.046 RESID 163 (R): H 8.540 8.540 8.421 0.119 RESID 164 (S): N 118.241 118.241 115.738 2.503 RESID 164 (S): HA 4.327 4.327 4.245 0.082 RESID 164 (S): C 175.629 175.629 175.934 -0.305 RESID 164 (S): CA 61.533 61.533 61.238 0.295 RESID 164 (S): CB 62.569 62.569 63.020 -0.451 RESID 164 (S): H 8.370 8.370 8.186 0.184 RESID 165 (L): N 121.488 121.488 118.947 2.541 RESID 165 (L): HA 4.292 4.292 4.202 0.090 RESID 165 (L): C 176.511 176.511 176.963 -0.452 RESID 165 (L): CA 54.762 54.762 54.637 0.125 RESID 165 (L): CB 43.578 43.578 41.664 1.914 RESID 165 (L): H 7.284 7.284 7.148 0.136 RESID 166 (G): N 106.004 106.004 105.515 0.489 RESID 166 (G): C 173.663 173.663 173.954 -0.291 RESID 166 (G): CA 44.759 44.759 45.448 -0.689 RESID 166 (G): H 7.894 7.894 7.960 -0.066 RESID 167 (H): N 119.094 119.094 118.348 0.746 RESID 167 (H): HA 5.035 5.035 5.053 -0.018 RESID 167 (H): C 174.072 174.072 174.068 0.004 RESID 167 (H): CA 55.259 55.259 55.237 0.022 RESID 167 (H): CB 32.622 32.622 31.579 1.042 RESID 167 (H): H 7.023 7.023 7.642 -0.619 RESID 168 (D): N 118.751 118.751 119.472 -0.721 RESID 168 (D): HA 5.031 5.031 5.007 0.024 RESID 168 (D): C 175.156 175.156 175.051 0.105 RESID 168 (D): CA 52.554 52.554 51.986 0.568 RESID 168 (D): CB 44.032 44.032 44.268 -0.236 RESID 168 (D): H 8.507 8.507 8.795 -0.288 RESID 169 (I): N 120.694 120.694 120.165 0.529 RESID 169 (I): HA 4.634 4.634 4.491 0.143 RESID 169 (I): C 176.435 176.435 176.084 0.351 RESID 169 (I): CA 58.223 58.223 59.572 -1.349 RESID 169 (I): CB 37.254 37.254 37.889 -0.635 RESID 169 (I): H 8.907 8.907 8.449 0.458 RESID 170 (A): N 131.903 131.903 129.397 2.506 RESID 170 (A): HA 4.232 4.232 4.955 -0.723 RESID 170 (A): C 177.231 177.231 177.185 0.046 RESID 170 (A): CA 52.666 52.666 52.373 0.293 RESID 170 (A): CB 19.713 19.713 20.563 -0.850 RESID 170 (A): H 9.123 9.123 8.774 0.349 RESID 171 (G): N 102.879 102.879 103.950 -1.071 RESID 171 (G): C 170.564 170.564 171.578 -1.014 RESID 171 (G): CA 44.739 44.739 44.917 -0.178 RESID 171 (G): H 7.147 7.147 7.383 -0.236 RESID 172 (T): N 112.386 112.386 112.660 -0.274 RESID 172 (T): HA 5.365 5.365 5.359 0.006 RESID 172 (T): C 173.404 173.404 173.767 -0.363 RESID 172 (T): CA 59.777 59.777 59.747 0.030 RESID 172 (T): CB 70.548 70.548 70.990 -0.442 RESID 172 (T): H 8.192 8.192 8.291 -0.099 RESID 173 (A): N 124.898 124.898 126.706 -1.808 RESID 173 (A): HA 4.742 4.742 4.950 -0.208 RESID 173 (A): C 174.821 174.821 176.006 -1.185 RESID 173 (A): CA 50.742 50.742 51.162 -0.420 RESID 173 (A): CB 22.414 22.414 21.164 1.250 RESID 173 (A): H 8.978 8.978 8.850 0.128 RESID 174 (A): N 120.742 120.742 124.580 -3.838 RESID 174 (A): HA 4.311 4.311 4.336 -0.025 RESID 174 (A): C 175.031 175.031 176.582 -1.551 RESID 174 (A): CA 51.389 51.389 53.675 -2.286 RESID 174 (A): CB 21.526 21.526 19.166 2.360 RESID 174 (A): H 8.696 8.696 8.831 -0.135 RESID 175 (T): N 103.075 103.075 106.824 -3.749 RESID 175 (T): HA 4.440 4.440 4.678 -0.238 RESID 175 (T): C 173.587 173.587 174.633 -1.046 RESID 175 (T): CA 59.317 59.317 58.739 0.578 RESID 175 (T): CB 73.424 73.424 72.117 1.307 RESID 175 (T): H 7.169 7.169 7.189 -0.020 RESID 176 (R): N 124.671 124.671 121.707 2.964 RESID 176 (R): HA 3.797 3.797 4.056 -0.259 RESID 176 (R): C 177.830 177.830 177.802 0.028 RESID 176 (R): CA 59.852 59.852 60.489 -0.637 RESID 176 (R): CB 31.614 31.614 30.381 1.234 RESID 176 (R): H 8.790 8.790 8.379 0.411 RESID 177 (T): N 116.553 116.553 114.820 1.733 RESID 177 (T): HA 3.931 3.931 4.001 -0.070 RESID 177 (T): C 176.711 176.711 176.355 0.356 RESID 177 (T): CA 66.718 66.718 66.501 0.217 RESID 177 (T): CB 68.840 68.840 68.286 0.554 RESID 177 (T): H 8.855 8.855 8.355 0.500 RESID 178 (Q): N 119.534 119.534 120.597 -1.063 RESID 178 (Q): HA 4.184 4.184 4.008 0.176 RESID 178 (Q): C 179.349 179.349 178.242 1.107 RESID 178 (Q): CA 58.844 58.844 58.790 0.054 RESID 178 (Q): CB 28.925 28.925 28.514 0.411 RESID 178 (Q): H 7.977 7.977 7.652 0.325 RESID 179 (A): N 124.380 124.380 122.657 1.723 RESID 179 (A): HA 3.844 3.844 3.977 -0.133 RESID 179 (A): C 177.875 177.875 179.771 -1.896 RESID 179 (A): CA 55.636 55.636 55.314 0.322 RESID 179 (A): CB 17.738 17.738 17.989 -0.251 RESID 179 (A): H 8.059 8.059 7.710 0.349 RESID 180 (Q): N 117.680 117.680 117.237 0.443 RESID 180 (Q): HA 3.967 3.967 3.922 0.045 RESID 180 (Q): C 179.868 179.868 178.915 0.953 RESID 180 (Q): CA 58.799 58.799 59.084 -0.285 RESID 180 (Q): CB 27.969 27.969 28.700 -0.731 RESID 180 (Q): H 7.906 7.906 8.018 -0.112 RESID 181 (E): N 119.073 119.073 119.480 -0.407 RESID 181 (E): HA 4.017 4.017 4.103 -0.086 RESID 181 (E): C 179.128 179.128 178.770 0.358 RESID 181 (E): CA 58.951 58.951 58.805 0.146 RESID 181 (E): CB 29.706 29.706 29.312 0.394 RESID 181 (E): H 8.000 8.000 8.143 -0.143 RESID 182 (A): N 121.523 121.523 122.760 -1.237 RESID 182 (A): HA 4.178 4.178 4.047 0.131 RESID 182 (A): C 181.080 181.080 179.506 1.574 RESID 182 (A): CA 55.304 55.304 55.556 -0.251 RESID 182 (A): CB 18.519 18.519 18.529 -0.010 RESID 182 (A): H 8.129 8.129 8.339 -0.210 RESID 183 (V): N 115.121 115.121 115.138 -0.017 RESID 183 (V): HA 4.338 4.338 4.566 -0.228 RESID 183 (V): C 176.212 176.212 177.363 -1.151 RESID 183 (V): CA 63.837 63.837 64.121 -0.284 RESID 183 (V): CB 31.623 31.623 30.938 0.685 RESID 183 (V): H 7.878 7.878 7.791 0.087 RESID 184 (A): N 120.894 120.894 121.390 -0.496 RESID 184 (A): HA 4.192 4.192 4.157 0.035 RESID 184 (A): C 179.232 179.232 178.791 0.441 RESID 184 (A): CA 53.883 53.883 54.180 -0.297 RESID 184 (A): CB 18.519 18.519 18.819 -0.300 RESID 184 (A): H 7.390 7.390 7.809 -0.419 RESID 185 (K): N 116.551 116.551 116.706 -0.155 RESID 185 (K): HA 4.228 4.228 4.339 -0.111 RESID 185 (K): C 176.737 176.737 176.795 -0.058 RESID 185 (K): CA 57.988 57.988 57.410 0.578 RESID 185 (K): CB 33.779 33.779 33.747 0.032 RESID 185 (K): H 7.263 7.263 7.657 -0.394 RESID 186 (E): N 119.167 119.167 119.689 -0.522 RESID 186 (E): HA 4.298 4.298 4.451 -0.153 RESID 186 (E): C 173.007 173.007 174.419 -1.412 RESID 186 (E): CA 55.551 55.551 55.346 0.205 RESID 186 (E): CB 32.828 32.828 32.858 -0.030 RESID 186 (E): H 7.798 7.798 8.432 -0.634 RESID 187 (K): N 126.758 126.758 126.855 -0.097 RESID 187 (K): HA 4.107 4.107 4.425 -0.318 RESID 187 (K): CA 54.033 54.033 53.417 0.616 RESID 187 (K): CB 32.495 32.495 32.337 0.158 RESID 187 (K): H 8.374 8.374 8.532 -0.158 RESID 188 (P): HA 4.513 4.513 4.621 -0.108 RESID 188 (P): C 175.011 175.011 176.453 -1.442 RESID 188 (P): CA 62.047 62.047 62.291 -0.244 RESID 188 (P): CB 32.894 32.894 32.825 0.069 RESID 189 (G): N 106.410 106.410 107.948 -1.538 RESID 189 (G): C 172.966 172.966 173.334 -0.368 RESID 189 (G): CA 44.584 44.584 45.029 -0.445 RESID 189 (G): H 8.805 8.805 8.813 -0.008 RESID 190 (L): N 117.555 117.555 119.245 -1.690 RESID 190 (L): HA 4.451 4.451 4.870 -0.419 RESID 190 (L): C 173.638 173.638 174.031 -0.393 RESID 190 (L): CA 54.929 54.929 54.732 0.197 RESID 190 (L): CB 44.702 44.702 45.610 -0.908 RESID 190 (L): H 7.198 7.198 7.354 -0.156 RESID 191 (V): N 126.262 126.262 122.782 3.480 RESID 191 (V): HA 4.893 4.893 4.826 0.067 RESID 191 (V): C 173.150 173.150 173.473 -0.323 RESID 191 (V): CA 60.780 60.780 60.582 0.198 RESID 191 (V): CB 35.013 35.013 35.085 -0.072 RESID 191 (V): H 8.219 8.219 9.031 -0.812 RESID 192 (L): N 128.115 128.115 127.397 0.718 RESID 192 (L): HA 5.109 5.109 5.363 -0.254 RESID 192 (L): C 175.079 175.079 174.218 0.861 RESID 192 (L): CA 53.229 53.229 52.505 0.723 RESID 192 (L): CB 41.659 41.659 45.469 -3.810 RESID 192 (L): H 8.764 8.764 9.176 -0.412 RESID 193 (A): N 125.628 125.628 127.142 -1.514 RESID 193 (A): HA 5.128 5.128 5.303 -0.175 RESID 193 (A): C 174.921 174.921 175.110 -0.189 RESID 193 (A): CA 51.887 51.887 51.107 0.780 RESID 193 (A): CB 22.181 22.181 22.708 -0.527 RESID 193 (A): H 8.931 8.931 8.489 0.442 RESID 194 (D): N 124.084 124.084 120.021 4.063 RESID 194 (D): HA 5.387 5.387 5.374 0.013 RESID 194 (D): C 173.671 173.671 177.083 -3.412 RESID 194 (D): CA 52.041 52.041 52.159 -0.118 RESID 194 (D): CB 44.040 44.040 44.290 -0.250 RESID 194 (D): H 8.505 8.505 8.112 0.393 RESID 195 (I): N 117.147 117.147 119.918 -2.771 RESID 195 (I): HA 4.068 4.068 4.277 -0.209 RESID 195 (I): C 176.745 176.745 176.770 -0.025 RESID 195 (I): CA 65.553 65.553 61.868 3.685 RESID 195 (I): CB 39.109 39.109 38.532 0.577 RESID 195 (I): H 9.353 9.353 8.054 1.299 RESID 196 (Q): N 121.376 121.376 121.702 -0.326 RESID 196 (Q): HA 4.553 4.553 4.566 -0.013 RESID 196 (Q): C 174.436 174.436 174.877 -0.441 RESID 196 (Q): CA 56.069 56.069 55.413 0.656 RESID 196 (Q): CB 28.371 28.371 29.890 -1.519 RESID 196 (Q): H 8.454 8.454 8.800 -0.346 RESID 197 (L): N 127.637 127.637 124.590 3.047 RESID 197 (L): HA 4.655 4.655 4.631 0.024 RESID 197 (L): C 180.172 180.172 177.711 2.461 RESID 197 (L): CA 54.928 54.928 53.085 1.843 RESID 197 (L): CB 38.236 38.236 43.917 -5.681 RESID 197 (L): H 7.751 7.751 8.376 -0.625 RESID 198 (A): N 119.033 119.033 124.804 -5.771 RESID 198 (A): HA 4.112 4.112 4.105 0.007 RESID 198 (A): C 178.275 178.275 178.279 -0.004 RESID 198 (A): CA 56.750 56.750 55.210 1.540 RESID 198 (A): CB 20.333 20.333 18.657 1.676 RESID 198 (A): H 7.753 7.753 8.965 -1.212 RESID 199 (D): N 113.794 113.794 117.105 -3.311 RESID 199 (D): HA 4.746 4.746 4.540 0.206 RESID 199 (D): C 177.074 177.074 177.228 -0.154 RESID 199 (D): CA 52.247 52.247 54.206 -1.959 RESID 199 (D): CB 40.258 40.258 41.449 -1.191 RESID 199 (D): H 8.590 8.590 8.310 0.280 RESID 200 (G): N 107.706 107.706 107.541 0.165 RESID 200 (G): C 174.375 174.375 174.501 -0.126 RESID 200 (G): CA 45.253 45.253 44.919 0.334 RESID 200 (G): H 7.755 7.755 8.006 -0.251 RESID 201 (S): N 115.397 115.397 115.538 -0.141 RESID 201 (S): HA 4.333 4.333 4.504 -0.171 RESID 201 (S): C 172.199 172.199 173.771 -1.572 RESID 201 (S): CA 58.962 58.962 57.841 1.121 RESID 201 (S): CB 64.008 64.008 64.722 -0.714 RESID 201 (S): H 7.837 7.837 7.951 -0.114 RESID 202 (S): N 111.618 111.618 117.094 -5.476 RESID 202 (S): HA 5.530 5.530 5.290 0.240 RESID 202 (S): C 177.991 177.991 176.321 1.670 RESID 202 (S): CA 54.380 54.380 58.197 -3.817 RESID 202 (S): CB 64.986 64.986 65.046 -0.060 RESID 202 (S): H 8.845 8.845 8.486 0.359 RESID 203 (G): N 118.568 118.568 113.532 5.036 RESID 203 (G): C 176.129 176.129 175.629 0.500 RESID 203 (G): CA 46.211 46.211 47.010 -0.799 RESID 203 (G): H 11.030 11.030 9.076 1.954 RESID 204 (I): N 119.896 119.896 121.457 -1.561 RESID 204 (I): HA 3.749 3.749 3.979 -0.230 RESID 204 (I): C 177.985 177.985 177.359 0.626 RESID 204 (I): CA 66.116 66.116 65.221 0.895 RESID 204 (I): CB 38.216 38.216 37.575 0.641 RESID 204 (I): H 8.056 8.056 7.973 0.083 RESID 205 (D): N 119.187 119.187 120.423 -1.236 RESID 205 (D): HA 4.386 4.386 4.328 0.058 RESID 205 (D): C 177.677 177.677 178.500 -0.823 RESID 205 (D): CA 57.136 57.136 57.948 -0.812 RESID 205 (D): CB 39.672 39.672 40.413 -0.741 RESID 205 (D): H 6.743 6.743 7.753 -1.010 RESID 206 (A): N 119.203 119.203 123.489 -4.286 RESID 206 (A): HA 4.390 4.390 4.312 0.078 RESID 206 (A): C 179.159 179.159 179.814 -0.655 RESID 206 (A): CA 54.400 54.400 54.973 -0.573 RESID 206 (A): CB 18.530 18.530 18.620 -0.090 RESID 206 (A): H 8.046 8.046 7.669 0.377 RESID 207 (V): N 117.439 117.439 118.551 -1.112 RESID 207 (V): HA 3.448 3.448 3.598 -0.150 RESID 207 (V): C 177.561 177.561 178.386 -0.825 RESID 207 (V): CA 67.581 67.581 66.469 1.112 RESID 207 (V): CB 31.701 31.701 30.943 0.758 RESID 207 (V): H 8.143 8.143 8.303 -0.160 RESID 208 (E): N 121.267 121.267 119.906 1.361 RESID 208 (E): HA 3.960 3.960 3.968 -0.008 RESID 208 (E): C 180.253 180.253 179.150 1.103 RESID 208 (E): CA 60.142 60.142 59.551 0.591 RESID 208 (E): CB 28.984 28.984 29.298 -0.314 RESID 208 (E): H 8.269 8.269 8.605 -0.336 RESID 209 (D): N 120.452 120.452 119.983 0.469 RESID 209 (D): HA 4.225 4.225 4.369 -0.144 RESID 209 (D): C 179.720 179.720 179.057 0.663 RESID 209 (D): CA 57.255 57.255 57.085 0.170 RESID 209 (D): CB 40.434 40.434 40.355 0.078 RESID 209 (D): H 8.406 8.406 7.873 0.533 RESID 210 (I): N 122.144 122.144 121.297 0.847 RESID 210 (I): HA 3.484 3.484 3.383 0.101 RESID 210 (I): C 177.600 177.600 177.409 0.191 RESID 210 (I): CA 66.071 66.071 65.185 0.886 RESID 210 (I): CB 38.759 38.759 37.865 0.894 RESID 210 (I): H 7.691 7.691 7.447 0.244 RESID 211 (L): N 119.458 119.458 115.774 3.684 RESID 211 (L): HA 4.912 4.912 4.554 0.358 RESID 211 (L): C 174.437 174.437 178.391 -3.954 RESID 211 (L): CA 56.148 56.148 55.639 0.509 RESID 211 (L): CB 41.300 41.300 41.629 -0.329 RESID 211 (L): H 8.921 8.921 8.289 0.632 RESID 212 (G): N 104.269 104.269 105.065 -0.796 RESID 212 (G): C 174.184 174.184 174.405 -0.221 RESID 212 (G): CA 45.883 45.883 45.617 0.266 RESID 212 (G): H 7.728 7.728 7.668 0.060 RESID 213 (Q): N 118.283 118.283 118.690 -0.407 RESID 213 (Q): HA 4.262 4.262 4.448 -0.186 RESID 213 (Q): C 175.443 175.443 176.468 -1.025 RESID 213 (Q): CA 56.735 56.735 56.067 0.668 RESID 213 (Q): CB 31.736 31.736 31.138 0.598 RESID 213 (Q): H 7.829 7.829 7.507 0.322 RESID 214 (F): N 117.348 117.348 118.854 -1.506 RESID 214 (F): HA 4.784 4.784 4.722 0.062 RESID 214 (F): C 172.379 172.379 174.936 -2.557 RESID 214 (F): CA 55.637 55.637 55.181 0.456 RESID 214 (F): CB 41.110 41.110 40.300 0.810 RESID 214 (F): H 8.333 8.333 8.153 0.180 RESID 215 (D): N 118.416 118.416 118.685 -0.269 RESID 215 (D): HA 4.744 4.744 4.747 -0.003 RESID 215 (D): C 175.595 175.595 174.361 1.234 RESID 215 (D): CA 54.144 54.144 53.093 1.051 RESID 215 (D): CB 41.347 41.347 40.509 0.838 RESID 215 (D): H 8.277 8.277 8.681 -0.404 RESID 216 (V): N 121.240 121.240 119.999 1.241 RESID 216 (V): HA 4.724 4.724 4.321 0.403 RESID 216 (V): CA 57.710 57.710 59.657 -1.947 RESID 216 (V): CB 34.908 34.908 32.780 2.128 RESID 216 (V): H 6.952 6.952 7.952 -1.000 RESID 217 (P): HA 4.573 4.573 4.624 -0.051 RESID 217 (P): C 175.090 175.090 174.995 0.095 RESID 217 (P): CA 62.826 62.826 62.730 0.096 RESID 217 (P): CB 31.918 31.918 32.800 -0.882 RESID 218 (V): N 120.582 120.582 121.486 -0.904 RESID 218 (V): HA 4.817 4.817 4.780 0.037 RESID 218 (V): C 174.878 174.878 175.042 -0.164 RESID 218 (V): CA 59.860 59.860 61.564 -1.704 RESID 218 (V): CB 35.950 35.950 34.798 1.152 RESID 218 (V): H 8.107 8.107 8.402 -0.295 RESID 219 (I): N 125.822 125.822 124.346 1.476 RESID 219 (I): HA 4.440 4.440 4.607 -0.167 RESID 219 (I): C 175.690 175.690 174.602 1.088 RESID 219 (I): CA 59.507 59.507 60.011 -0.504 RESID 219 (I): CB 40.480 40.480 40.160 0.320 RESID 219 (I): H 8.845 8.845 8.809 0.036 RESID 220 (F): N 126.126 126.126 127.368 -1.242 RESID 220 (F): HA 5.320 5.320 5.104 0.216 RESID 220 (F): C 175.260 175.260 175.231 0.029 RESID 220 (F): CA 58.438 58.438 56.471 1.967 RESID 220 (F): CB 41.983 41.983 39.170 2.813 RESID 220 (F): H 8.103 8.103 9.341 -1.238 RESID 221 (I): N 124.840 124.840 126.019 -1.179 RESID 221 (I): HA 5.361 5.361 4.994 0.367 RESID 221 (I): C 175.464 175.464 175.697 -0.233 RESID 221 (I): CA 60.751 60.751 60.993 -0.242 RESID 221 (I): CB 37.966 37.966 37.691 0.275 RESID 221 (I): H 8.420 8.420 8.252 0.168 RESID 222 (T): N 115.843 115.843 120.544 -4.701 RESID 222 (T): HA 5.722 5.722 5.333 0.389 RESID 222 (T): C 172.587 172.587 173.425 -0.838 RESID 222 (T): CA 58.885 58.885 59.721 -0.836 RESID 222 (T): CB 69.908 69.908 71.657 -1.749 RESID 222 (T): H 8.005 8.005 8.979 -0.974 RESID 223 (A): N 131.836 131.836 125.861 5.975 RESID 223 (A): HA 4.498 4.498 4.519 -0.021 RESID 223 (A): C 176.059 176.059 176.256 -0.197 RESID 223 (A): CA 52.033 52.033 51.328 0.705 RESID 223 (A): CB 19.680 19.680 19.558 0.122 RESID 223 (A): H 9.495 9.495 8.690 0.805 RESID 224 (Y): N 119.898 119.898 118.438 1.460 RESID 224 (Y): HA 5.250 5.250 4.875 0.375 RESID 224 (Y): CA 55.300 55.300 54.928 0.371 RESID 224 (Y): CB 38.830 38.830 37.640 1.190 RESID 224 (Y): H 9.707 9.707 7.397 2.310 RESID 225 (P): HA 3.880 3.880 4.176 -0.296 RESID 225 (P): C 177.772 177.772 178.351 -0.579 RESID 225 (P): CA 65.160 65.160 65.195 -0.035 RESID 225 (P): CB 32.014 32.014 31.861 0.153 RESID 226 (E): N 119.771 119.771 117.927 1.844 RESID 226 (E): HA 4.102 4.102 4.066 0.036 RESID 226 (E): C 178.637 178.637 178.305 0.332 RESID 226 (E): CA 59.149 59.149 59.022 0.127 RESID 226 (E): CB 27.440 27.440 28.410 -0.970 RESID 226 (E): H 10.146 10.146 8.915 1.231 RESID 227 (R): N 119.678 119.678 119.890 -0.212 RESID 227 (R): HA 4.096 4.096 4.205 -0.109 RESID 227 (R): C 176.804 176.804 177.436 -0.632 RESID 227 (R): CA 58.118 58.118 58.144 -0.026 RESID 227 (R): CB 30.062 30.062 29.805 0.257 RESID 227 (R): H 7.952 7.952 7.592 0.360 RESID 228 (L): N 116.682 116.682 117.775 -1.093 RESID 228 (L): HA 4.133 4.133 4.138 -0.005 RESID 228 (L): C 177.198 177.198 176.569 0.629 RESID 228 (L): CA 55.209 55.209 55.539 -0.330 RESID 228 (L): CB 43.142 43.142 42.229 0.913 RESID 228 (L): H 7.633 7.633 7.388 0.245 RESID 229 (L): N 120.432 120.432 115.891 4.541 RESID 229 (L): HA 4.552 4.552 4.543 0.009 RESID 229 (L): C 176.861 176.861 176.889 -0.028 RESID 229 (L): CA 54.065 54.065 54.489 -0.424 RESID 229 (L): CB 41.061 41.061 42.217 -1.156 RESID 229 (L): H 7.299 7.299 7.294 0.005 RESID 230 (T): N 111.061 111.061 113.611 -2.550 RESID 230 (T): HA 4.320 4.320 4.389 -0.069 RESID 230 (T): C 175.564 175.564 176.335 -0.771 RESID 230 (T): CA 61.865 61.865 62.404 -0.538 RESID 230 (T): CB 69.888 69.888 69.351 0.537 RESID 230 (T): H 7.474 7.474 7.461 0.013 RESID 231 (G): N 110.256 110.256 109.262 0.994 RESID 231 (G): C 174.123 174.123 175.010 -0.887 RESID 231 (G): CA 45.731 45.731 45.652 0.079 RESID 231 (G): H 8.595 8.595 8.524 0.071 RESID 232 (D): N 118.907 118.907 121.673 -2.766 RESID 232 (D): HA 4.557 4.557 4.846 -0.289 RESID 232 (D): C 175.125 175.125 175.858 -0.733 RESID 232 (D): CA 54.330 54.330 52.941 1.389 RESID 232 (D): CB 40.764 40.764 40.221 0.543 RESID 232 (D): H 8.237 8.237 7.504 0.733 RESID 233 (R): N 118.957 118.957 120.857 -1.900 RESID 233 (R): HA 4.665 4.665 4.047 0.618 RESID 233 (R): CA 53.839 53.839 57.928 -4.089 RESID 233 (R): CB 30.931 30.931 27.583 3.348 RESID 233 (R): H 7.531 7.531 7.672 -0.141 RESID 234 (P): HA 4.390 4.390 4.449 -0.059 RESID 234 (P): C 176.481 176.481 175.774 0.707 RESID 234 (P): CA 62.730 62.730 63.101 -0.371 RESID 234 (P): CB 32.092 32.092 31.802 0.290 RESID 235 (E): N 123.188 123.188 122.904 0.284 RESID 235 (E): HA 4.220 4.220 4.340 -0.120 RESID 235 (E): CA 55.405 55.405 54.108 1.297 RESID 235 (E): CB 28.910 28.910 30.199 -1.289 RESID 235 (E): H 8.640 8.640 8.313 0.327 RESID 236 (P): HA 4.573 4.573 4.399 0.174 RESID 236 (P): C 176.313 176.313 176.673 -0.360 RESID 236 (P): CA 62.515 62.515 63.131 -0.616 RESID 236 (P): CB 31.870 31.870 32.174 -0.304 RESID 237 (T): N 118.410 118.410 117.186 1.224 RESID 237 (T): HA 3.808 3.808 3.875 -0.067 RESID 237 (T): C 174.155 174.155 174.241 -0.086 RESID 237 (T): CA 65.241 65.241 64.399 0.842 RESID 237 (T): CB 69.379 69.379 68.959 0.420 RESID 237 (T): H 8.094 8.094 8.427 -0.333 RESID 238 (Y): N 118.020 118.020 119.049 -1.029 RESID 238 (Y): HA 4.978 4.978 4.671 0.307 RESID 238 (Y): C 173.745 173.745 173.550 0.195 RESID 238 (Y): CA 56.602 56.602 57.330 -0.728 RESID 238 (Y): CB 41.128 41.128 40.541 0.587 RESID 238 (Y): H 8.397 8.397 8.077 0.320 RESID 239 (L): N 127.038 127.038 125.929 1.109 RESID 239 (L): HA 5.220 5.220 5.379 -0.159 RESID 239 (L): C 174.452 174.452 175.289 -0.837 RESID 239 (L): CA 54.395 54.395 53.716 0.679 RESID 239 (L): CB 45.258 45.258 44.846 0.412 RESID 239 (L): H 8.665 8.665 8.579 0.086 RESID 240 (V): N 129.938 129.938 127.762 2.176 RESID 240 (V): HA 4.335 4.335 4.509 -0.174 RESID 240 (V): C 174.425 174.425 174.741 -0.316 RESID 240 (V): CA 61.176 61.176 61.131 0.045 RESID 240 (V): CB 34.295 34.295 35.002 -0.707 RESID 240 (V): H 9.692 9.692 9.267 0.425 RESID 241 (T): N 116.880 116.880 119.212 -2.332 RESID 241 (T): HA 5.040 5.040 5.296 -0.256 RESID 241 (T): C 175.085 175.085 174.485 0.600 RESID 241 (T): CA 60.680 60.680 60.119 0.561 RESID 241 (T): CB 69.481 69.481 69.951 -0.470 RESID 241 (T): H 8.116 8.116 8.531 -0.415 RESID 242 (K): N 120.868 120.868 124.823 -3.955 RESID 242 (K): HA 4.419 4.419 4.865 -0.446 RESID 242 (K): CA 53.910 53.910 54.382 -0.472 RESID 242 (K): CB 34.800 34.800 32.694 2.107 RESID 242 (K): H 7.388 7.388 8.207 -0.819 RESID 243 (P): HA 4.435 4.435 4.205 0.230 RESID 243 (P): C 175.886 175.886 175.495 0.391 RESID 243 (P): CA 62.162 62.162 62.633 -0.471 RESID 243 (P): CB 34.322 34.322 31.952 2.370 RESID 244 (F): N 118.983 118.983 120.658 -1.675 RESID 244 (F): HA 5.286 5.286 4.848 0.438 RESID 244 (F): C 175.356 175.356 175.869 -0.513 RESID 244 (F): CA 54.426 54.426 56.329 -1.903 RESID 244 (F): CB 41.931 41.931 40.332 1.599 RESID 244 (F): H 7.917 7.917 7.422 0.495 RESID 245 (Q): N 119.327 119.327 120.492 -1.165 RESID 245 (Q): HA 4.720 4.720 4.555 0.165 RESID 245 (Q): C 177.795 177.795 176.642 1.153 RESID 245 (Q): CA 53.735 53.735 54.529 -0.794 RESID 245 (Q): CB 30.130 30.130 30.115 0.015 RESID 245 (Q): H 8.875 8.875 8.534 0.341 RESID 246 (E): N 125.553 125.553 125.486 0.067 RESID 246 (E): HA 3.825 3.825 4.051 -0.226 RESID 246 (E): C 178.576 178.576 178.091 0.485 RESID 246 (E): CA 61.236 61.236 60.131 1.105 RESID 246 (E): CB 29.500 29.500 29.506 -0.006 RESID 246 (E): H 9.501 9.501 9.116 0.385 RESID 247 (S): N 113.406 113.406 115.392 -1.986 RESID 247 (S): HA 4.050 4.050 4.270 -0.220 RESID 247 (S): C 176.709 176.709 176.529 0.180 RESID 247 (S): CA 61.710 61.710 62.162 -0.452 RESID 247 (S): CB 61.442 61.442 62.257 -0.815 RESID 247 (S): H 8.873 8.873 8.636 0.237 RESID 248 (T): N 119.319 119.319 119.421 -0.102 RESID 248 (T): HA 4.090 4.090 4.086 0.004 RESID 248 (T): C 177.370 177.370 176.839 0.531 RESID 248 (T): CA 65.590 65.590 66.574 -0.984 RESID 248 (T): CB 68.582 68.582 68.524 0.058 RESID 248 (T): H 7.352 7.352 8.108 -0.756 RESID 249 (V): N 123.167 123.167 121.478 1.689 RESID 249 (V): HA 3.266 3.266 3.543 -0.277 RESID 249 (V): C 176.866 176.866 177.675 -0.809 RESID 249 (V): CA 67.641 67.641 66.574 1.067 RESID 249 (V): CB 31.290 31.290 30.803 0.487 RESID 249 (V): H 7.469 7.469 8.279 -0.810 RESID 250 (R): N 118.374 118.374 118.898 -0.524 RESID 250 (R): HA 3.759 3.759 3.891 -0.132 RESID 250 (R): C 178.607 178.607 179.363 -0.756 RESID 250 (R): CA 61.175 61.175 60.327 0.848 RESID 250 (R): CB 30.753 30.753 29.955 0.798 RESID 250 (R): H 8.446 8.446 8.098 0.348 RESID 251 (T): N 114.355 114.355 115.694 -1.339 RESID 251 (T): HA 3.950 3.950 4.073 -0.123 RESID 251 (T): C 176.339 176.339 176.554 -0.215 RESID 251 (T): CA 66.234 66.234 66.574 -0.340 RESID 251 (T): CB 68.930 68.930 68.716 0.214 RESID 251 (T): H 8.340 8.340 8.374 -0.034 RESID 252 (T): N 119.251 119.251 118.822 0.429 RESID 252 (T): HA 3.940 3.940 4.067 -0.127 RESID 252 (T): C 175.333 175.333 176.103 -0.770 RESID 252 (T): CA 67.744 67.744 67.118 0.626 RESID 252 (T): CB 67.891 67.891 68.535 -0.645 RESID 252 (T): H 7.935 7.935 7.976 -0.041 RESID 253 (I): N 121.428 121.428 121.713 -0.285 RESID 253 (I): HA 3.211 3.211 3.429 -0.218 RESID 253 (I): C 176.478 176.478 177.360 -0.882 RESID 253 (I): CA 66.695 66.695 65.522 1.173 RESID 253 (I): CB 37.696 37.696 37.402 0.294 RESID 253 (I): H 8.262 8.262 8.321 -0.059 RESID 254 (S): N 112.268 112.268 114.125 -1.857 RESID 254 (S): HA 4.004 4.004 4.155 -0.151 RESID 254 (S): C 176.881 176.881 176.747 0.134 RESID 254 (S): CA 62.729 62.729 61.797 0.932 RESID 254 (S): CB 62.224 62.224 62.904 -0.680 RESID 254 (S): H 7.541 7.541 7.877 -0.336 RESID 255 (Q): N 120.823 120.823 121.332 -0.509 RESID 255 (Q): HA 4.032 4.032 4.277 -0.245 RESID 255 (Q): C 177.840 177.840 178.109 -0.269 RESID 255 (Q): CA 58.907 58.907 57.749 1.158 RESID 255 (Q): CB 28.839 28.839 28.345 0.494 RESID 255 (Q): H 8.006 8.006 7.194 0.812 RESID 256 (A): N 121.072 121.072 121.913 -0.841 RESID 256 (A): HA 3.977 3.977 3.718 0.259 RESID 256 (A): C 179.612 179.612 179.054 0.558 RESID 256 (A): CA 54.335 54.335 54.592 -0.257 RESID 256 (A): CB 18.375 18.375 18.109 0.266 RESID 256 (A): H 8.134 8.134 7.768 0.366 RESID 257 (L): N 113.604 113.604 115.764 -2.160 RESID 257 (L): HA 4.238 4.238 4.265 -0.027 RESID 257 (L): C 177.969 177.969 179.289 -1.320 RESID 257 (L): CA 55.244 55.244 56.151 -0.907 RESID 257 (L): CB 41.765 41.765 42.337 -0.572 RESID 257 (L): H 7.543 7.543 7.473 0.070 RESID 258 (F): N 120.976 120.976 120.148 0.828 RESID 258 (F): HA 4.353 4.353 4.316 0.037 RESID 258 (F): C 176.674 176.674 176.150 0.524 RESID 258 (F): CA 59.971 59.971 59.637 0.334 RESID 258 (F): CB 39.406 39.406 39.614 -0.208 RESID 258 (F): H 7.811 7.811 7.449 0.362 RESID 259 (F): N 118.973 118.973 117.961 1.012 RESID 259 (F): HA 4.447 4.447 4.598 -0.151 RESID 259 (F): C 175.922 175.922 174.731 1.191 RESID 259 (F): CA 58.741 58.741 58.607 0.134 RESID 259 (F): CB 39.051 39.051 40.444 -1.393 RESID 259 (F): H 8.063 8.063 7.710 0.353 RESID 260 (Q): N 120.280 120.280 119.258 1.022 RESID 260 (Q): HA 4.200 4.200 4.305 -0.105 RESID 260 (Q): C 175.597 175.597 175.279 0.318 RESID 260 (Q): CA 56.408 56.408 54.612 1.796 RESID 260 (Q): CB 29.460 29.460 29.915 -0.455 RESID 260 (Q): H 7.779 7.779 7.221 0.558 RESID 261 (N): N 118.743 118.743 122.659 -3.916 RESID 261 (N): HA 4.710 4.710 4.579 0.131 RESID 261 (N): C 174.821 174.821 174.970 -0.149 RESID 261 (N): CA 53.285 53.285 52.735 0.550 RESID 261 (N): CB 39.375 39.375 38.163 1.212 RESID 261 (N): H 8.145 8.145 8.698 -0.553 RESID 262 (S): N 117.080 117.080 117.628 -0.548 RESID 262 (S): HA 4.700 4.700 4.607 0.093 RESID 262 (S): CA 56.504 56.504 60.219 -3.715 RESID 262 (S): CB 63.352 63.352 61.563 1.789 RESID 262 (S): H 8.115 8.115 7.491 0.624 RESID 263 (P): HA 4.486 4.486 4.425 0.061 RESID 263 (P): C 177.114 177.114 176.742 0.372 RESID 263 (P): CA 63.435 63.435 63.659 -0.224 RESID 263 (P): CB 32.326 32.326 32.085 0.241 RESID 264 (T): N 113.992 113.992 113.323 0.669 RESID 264 (T): HA 4.308 4.308 3.927 0.381 RESID 264 (T): C 174.137 174.137 173.812 0.325 RESID 264 (T): CA 61.855 61.855 63.494 -1.639 RESID 264 (T): CB 69.866 69.866 67.790 2.075 RESID 264 (T): H 8.133 8.133 8.453 -0.320 RESID 265 (A): N 127.501 127.501 123.917 3.584 RESID 265 (A): HA 4.411 4.411 4.424 -0.013 RESID 265 (A): C 176.579 176.579 176.749 -0.170 RESID 265 (A): CA 52.571 52.571 51.819 0.752 RESID 265 (A): CB 19.452 19.452 19.782 -0.330 RESID 265 (A): H 8.221 8.221 8.008 0.213 N HA C CA CB H RESID 140 (M): -0.907 -0.204 0.662 2.589 1.615 0.391 RESID 141 (G): 0.323 ----- 0.307 0.912 ----- 0.589 RESID 142 (S): -2.045 0.262 -0.239 0.070 1.004 -0.164 RESID 143 (T): 1.547 0.209 -2.836 -0.921 0.911 1.909 RESID 144 (N): -4.831 0.283 1.086 -1.789 0.054 0.277 RESID 145 (V): 3.414 -0.196 0.417 1.048 -0.151 0.372 RESID 146 (L): 1.704 -0.086 -1.355 -0.250 0.796 -0.158 RESID 147 (I): -0.866 0.047 -0.779 0.460 2.140 -0.763 RESID 148 (I): -0.521 0.280 0.023 -0.943 0.918 0.281 RESID 149 (E): -0.903 -0.440 -1.250 2.264 -2.131 0.274 RESID 150 (D): -2.090 0.162 -1.286 -1.346 0.237 0.148 RESID 151 (E): 6.770 0.228 ----- 0.356 -0.330 2.145 RESID 152 (P): ----- 0.192 0.426 -0.475 0.807 ----- RESID 153 (L): 1.001 0.086 1.200 0.745 0.370 0.766 RESID 154 (I): -0.968 0.198 -0.152 -1.843 -1.038 -0.376 RESID 155 (S): -1.240 -0.313 -0.096 0.449 -0.864 0.100 RESID 156 (M): -1.471 -0.142 -0.110 0.197 0.781 0.024 RESID 157 (Q): -1.027 0.095 1.557 0.093 0.200 -0.302 RESID 158 (L): -0.070 0.147 -0.816 0.037 0.680 -0.007 RESID 159 (E): 1.511 -0.214 -0.669 0.419 0.614 0.427 RESID 160 (D): -1.746 -0.055 0.778 0.256 -0.346 0.049 RESID 161 (L): 2.160 0.166 1.245 0.594 0.428 0.031 RESID 162 (V): 2.584 -0.305 1.505 2.515 -0.154 0.434 RESID 163 (R): -1.343 0.055 -12.262 0.299 0.046 0.119 RESID 164 (S): 2.503 0.082 -0.305 0.295 -0.451 0.184 RESID 165 (L): 2.541 0.090 -0.452 0.125 1.914 0.136 RESID 166 (G): 0.489 ----- -0.291 -0.689 ----- -0.066 RESID 167 (H): 0.746 -0.018 0.004 0.022 1.042 -0.619 RESID 168 (D): -0.721 0.024 0.105 0.568 -0.236 -0.288 RESID 169 (I): 0.529 0.143 0.351 -1.349 -0.635 0.458 RESID 170 (A): 2.506 -0.723 0.046 0.293 -0.850 0.349 RESID 171 (G): -1.071 ----- -1.014 -0.178 ----- -0.236 RESID 172 (T): -0.274 0.006 -0.363 0.030 -0.442 -0.099 RESID 173 (A): -1.808 -0.208 -1.185 -0.420 1.250 0.128 RESID 174 (A): -3.838 -0.025 -1.551 -2.286 2.360 -0.135 RESID 175 (T): -3.749 -0.238 -1.046 0.578 1.307 -0.020 RESID 176 (R): 2.964 -0.259 0.028 -0.637 1.234 0.411 RESID 177 (T): 1.733 -0.070 0.356 0.217 0.554 0.500 RESID 178 (Q): -1.063 0.176 1.107 0.054 0.411 0.325 RESID 179 (A): 1.723 -0.133 -1.896 0.322 -0.251 0.349 RESID 180 (Q): 0.443 0.045 0.953 -0.285 -0.731 -0.112 RESID 181 (E): -0.407 -0.086 0.358 0.146 0.394 -0.143 RESID 182 (A): -1.237 0.131 1.574 -0.251 -0.010 -0.210 RESID 183 (V): -0.017 -0.228 -1.151 -0.284 0.685 0.087 RESID 184 (A): -0.496 0.035 0.441 -0.297 -0.300 -0.419 RESID 185 (K): -0.155 -0.111 -0.058 0.578 0.032 -0.394 RESID 186 (E): -0.522 -0.153 -1.412 0.205 -0.030 -0.634 RESID 187 (K): -0.097 -0.318 ----- 0.616 0.158 -0.158 RESID 188 (P): ----- -0.108 -1.442 -0.244 0.069 ----- RESID 189 (G): -1.538 ----- -0.368 -0.445 ----- -0.008 RESID 190 (L): -1.690 -0.419 -0.393 0.197 -0.908 -0.156 RESID 191 (V): 3.480 0.067 -0.323 0.198 -0.072 -0.812 RESID 192 (L): 0.718 -0.254 0.861 0.723 -3.810 -0.412 RESID 193 (A): -1.514 -0.175 -0.189 0.780 -0.527 0.442 RESID 194 (D): 4.063 0.013 -3.412 -0.118 -0.250 0.393 RESID 195 (I): -2.771 -0.209 -0.025 3.685 0.577 1.299 RESID 196 (Q): -0.326 -0.013 -0.441 0.656 -1.519 -0.346 RESID 197 (L): 3.047 0.024 2.461 1.843 -5.681 -0.625 RESID 198 (A): -5.771 0.007 -0.004 1.540 1.676 -1.212 RESID 199 (D): -3.311 0.206 -0.154 -1.959 -1.191 0.280 RESID 200 (G): 0.165 ----- -0.126 0.334 ----- -0.251 RESID 201 (S): -0.141 -0.171 -1.572 1.121 -0.714 -0.114 RESID 202 (S): -5.476 0.240 1.670 -3.817 -0.060 0.359 RESID 203 (G): 5.036 ----- 0.500 -0.799 ----- 1.954 RESID 204 (I): -1.561 -0.230 0.626 0.895 0.641 0.083 RESID 205 (D): -1.236 0.058 -0.823 -0.812 -0.741 -1.010 RESID 206 (A): -4.286 0.078 -0.655 -0.573 -0.090 0.377 RESID 207 (V): -1.112 -0.150 -0.825 1.112 0.758 -0.160 RESID 208 (E): 1.361 -0.008 1.103 0.591 -0.314 -0.336 RESID 209 (D): 0.469 -0.144 0.663 0.170 0.078 0.533 RESID 210 (I): 0.847 0.101 0.191 0.886 0.894 0.244 RESID 211 (L): 3.684 0.358 -3.954 0.509 -0.329 0.632 RESID 212 (G): -0.796 ----- -0.221 0.266 ----- 0.060 RESID 213 (Q): -0.407 -0.186 -1.025 0.668 0.598 0.322 RESID 214 (F): -1.506 0.062 -2.557 0.456 0.810 0.180 RESID 215 (D): -0.269 -0.003 1.234 1.051 0.838 -0.404 RESID 216 (V): 1.241 0.403 ----- -1.947 2.128 -1.000 RESID 217 (P): ----- -0.051 0.095 0.096 -0.882 ----- RESID 218 (V): -0.904 0.037 -0.164 -1.704 1.152 -0.295 RESID 219 (I): 1.476 -0.167 1.088 -0.504 0.320 0.036 RESID 220 (F): -1.242 0.216 0.029 1.967 2.813 -1.238 RESID 221 (I): -1.179 0.367 -0.233 -0.242 0.275 0.168 RESID 222 (T): -4.701 0.389 -0.838 -0.836 -1.749 -0.974 RESID 223 (A): 5.975 -0.021 -0.197 0.705 0.122 0.805 RESID 224 (Y): 1.460 0.375 ----- 0.371 1.190 2.310 RESID 225 (P): ----- -0.296 -0.579 -0.035 0.153 ----- RESID 226 (E): 1.844 0.036 0.332 0.127 -0.970 1.231 RESID 227 (R): -0.212 -0.109 -0.632 -0.026 0.257 0.360 RESID 228 (L): -1.093 -0.005 0.629 -0.330 0.913 0.245 RESID 229 (L): 4.541 0.009 -0.028 -0.424 -1.156 0.005 RESID 230 (T): -2.550 -0.069 -0.771 -0.538 0.537 0.013 RESID 231 (G): 0.994 ----- -0.887 0.079 ----- 0.071 RESID 232 (D): -2.766 -0.289 -0.733 1.389 0.543 0.733 RESID 233 (R): -1.900 0.618 ----- -4.089 3.348 -0.141 RESID 234 (P): ----- -0.059 0.707 -0.371 0.290 ----- RESID 235 (E): 0.284 -0.120 ----- 1.297 -1.289 0.327 RESID 236 (P): ----- 0.174 -0.360 -0.616 -0.304 ----- RESID 237 (T): 1.224 -0.067 -0.086 0.842 0.420 -0.333 RESID 238 (Y): -1.029 0.307 0.195 -0.728 0.587 0.320 RESID 239 (L): 1.109 -0.159 -0.837 0.679 0.412 0.086 RESID 240 (V): 2.176 -0.174 -0.316 0.045 -0.707 0.425 RESID 241 (T): -2.332 -0.256 0.600 0.561 -0.470 -0.415 RESID 242 (K): -3.955 -0.446 ----- -0.472 2.107 -0.819 RESID 243 (P): ----- 0.230 0.391 -0.471 2.370 ----- RESID 244 (F): -1.675 0.438 -0.513 -1.903 1.599 0.495 RESID 245 (Q): -1.165 0.165 1.153 -0.794 0.015 0.341 RESID 246 (E): 0.067 -0.226 0.485 1.105 -0.006 0.385 RESID 247 (S): -1.986 -0.220 0.180 -0.452 -0.815 0.237 RESID 248 (T): -0.102 0.004 0.531 -0.984 0.058 -0.756 RESID 249 (V): 1.689 -0.277 -0.809 1.067 0.487 -0.810 RESID 250 (R): -0.524 -0.132 -0.756 0.848 0.798 0.348 RESID 251 (T): -1.339 -0.123 -0.215 -0.340 0.214 -0.034 RESID 252 (T): 0.429 -0.127 -0.770 0.626 -0.645 -0.041 RESID 253 (I): -0.285 -0.218 -0.882 1.173 0.294 -0.059 RESID 254 (S): -1.857 -0.151 0.134 0.932 -0.680 -0.336 RESID 255 (Q): -0.509 -0.245 -0.269 1.158 0.494 0.812 RESID 256 (A): -0.841 0.259 0.558 -0.257 0.266 0.366 RESID 257 (L): -2.160 -0.027 -1.320 -0.907 -0.572 0.070 RESID 258 (F): 0.828 0.037 0.524 0.334 -0.208 0.362 RESID 259 (F): 1.012 -0.151 1.191 0.134 -1.393 0.353 RESID 260 (Q): 1.022 -0.105 0.318 1.796 -0.455 0.558 RESID 261 (N): -3.916 0.131 -0.149 0.550 1.212 -0.553 RESID 262 (S): -0.548 0.093 ----- -3.715 1.789 0.624 RESID 263 (P): ----- 0.061 0.372 -0.224 0.241 ----- RESID 264 (T): 0.669 0.381 0.325 -1.639 2.075 -0.320 RESID 265 (A): 3.584 -0.013 -0.170 0.752 -0.330 0.213 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 118 Average Difference: 0.155 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 135 Average Difference: -0.007 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.495 ppm Count: 119 Average Difference: 0.246 +/- 1.481 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 127 Average Difference: -0.048 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 119 Average Difference: -0.188 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 118 Average Difference: -0.097 +/- 0.593 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.552 -0.180 RESID 139 (A): C 177.850 177.850 176.560 1.290 RESID 139 (A): CA 52.408 52.408 51.939 0.469 RESID 139 (A): CB 19.579 19.579 19.361 0.218 RESID 140 (M): N 120.049 120.049 119.153 0.896 RESID 140 (M): HA 4.421 4.421 4.801 -0.380 RESID 140 (M): C 176.756 176.756 175.904 0.852 RESID 140 (M): CA 56.070 56.070 55.241 0.829 RESID 140 (M): CB 32.650 32.650 33.433 -0.783 RESID 140 (M): H 8.572 8.572 8.196 0.376 RESID 141 (G): N 111.347 111.347 111.470 -0.123 RESID 141 (G): C 173.854 173.854 173.740 0.114 RESID 141 (G): CA 45.331 45.331 44.845 0.486 RESID 141 (G): H 8.515 8.515 8.716 -0.201 RESID 142 (S): N 116.088 116.088 117.951 -1.863 RESID 142 (S): HA 4.741 4.741 4.236 0.505 RESID 142 (S): C 174.411 174.411 175.069 -0.658 RESID 142 (S): CA 58.188 58.188 58.801 -0.613 RESID 142 (S): CB 64.751 64.751 63.847 0.903 RESID 142 (S): H 7.980 7.980 7.936 0.044 RESID 143 (T): N 123.817 123.817 121.217 2.600 RESID 143 (T): HA 4.594 4.594 4.323 0.271 RESID 143 (T): C 171.685 171.685 174.376 -2.691 RESID 143 (T): CA 61.526 61.526 62.690 -1.164 RESID 143 (T): CB 69.918 69.918 68.586 1.332 RESID 143 (T): H 10.544 10.544 8.670 1.874 RESID 144 (N): N 121.522 121.522 126.338 -4.816 RESID 144 (N): HA 5.129 5.129 4.667 0.462 RESID 144 (N): C 174.936 174.936 173.771 1.165 RESID 144 (N): CA 51.150 51.150 52.782 -1.632 RESID 144 (N): CB 38.750 38.750 38.817 -0.067 RESID 144 (N): H 8.838 8.838 8.515 0.323 RESID 145 (V): N 124.198 124.198 120.157 4.041 RESID 145 (V): HA 4.600 4.600 4.898 -0.298 RESID 145 (V): C 175.930 175.930 175.381 0.549 RESID 145 (V): CA 62.186 62.186 60.470 1.716 RESID 145 (V): CB 34.662 34.662 34.585 0.077 RESID 145 (V): H 9.008 9.008 8.602 0.406 RESID 146 (L): N 131.305 131.305 130.024 1.281 RESID 146 (L): HA 4.951 4.951 4.999 -0.048 RESID 146 (L): C 173.573 173.573 174.779 -1.206 RESID 146 (L): CA 53.505 53.505 53.498 0.007 RESID 146 (L): CB 44.500 44.500 43.640 0.860 RESID 146 (L): H 8.785 8.785 8.797 -0.012 RESID 147 (I): N 127.623 127.623 128.604 -0.981 RESID 147 (I): HA 4.497 4.497 4.248 0.249 RESID 147 (I): C 174.228 174.228 174.598 -0.370 RESID 147 (I): CA 61.109 61.109 60.783 0.326 RESID 147 (I): CB 40.243 40.243 38.322 1.921 RESID 147 (I): H 8.198 8.198 8.863 -0.665 RESID 148 (I): N 128.919 128.919 129.549 -0.630 RESID 148 (I): HA 4.957 4.957 4.935 0.022 RESID 148 (I): C 174.672 174.672 174.835 -0.163 RESID 148 (I): CA 59.822 59.822 60.483 -0.661 RESID 148 (I): CB 38.309 38.309 37.932 0.377 RESID 148 (I): H 9.375 9.375 8.995 0.380 RESID 149 (E): N 126.260 126.260 126.994 -0.734 RESID 149 (E): HA 4.196 4.196 4.617 -0.421 RESID 149 (E): C 173.474 173.474 174.993 -1.519 RESID 149 (E): CA 57.720 57.720 54.920 2.800 RESID 149 (E): CB 30.857 30.857 33.664 -2.808 RESID 149 (E): H 8.396 8.396 8.366 0.030 RESID 150 (D): N 124.627 124.627 123.142 1.485 RESID 150 (D): HA 4.698 4.698 4.456 0.242 RESID 150 (D): C 175.705 175.705 176.509 -0.804 RESID 150 (D): CA 54.449 54.449 55.313 -0.864 RESID 150 (D): CB 42.112 42.112 41.012 1.100 RESID 150 (D): H 8.983 8.983 8.505 0.478 RESID 151 (E): N 127.248 127.248 121.584 5.664 RESID 151 (E): HA 4.805 4.805 4.772 0.033 RESID 151 (E): CA 54.820 54.820 53.847 0.973 RESID 151 (E): CB 29.553 29.553 30.208 -0.655 RESID 151 (E): H 10.377 10.377 8.465 1.912 RESID 152 (P): HA 4.438 4.438 4.224 0.214 RESID 152 (P): C 178.672 178.672 177.933 0.739 RESID 152 (P): CA 65.091 65.091 65.654 -0.563 RESID 152 (P): CB 32.596 32.596 31.923 0.673 RESID 153 (L): N 116.564 116.564 118.633 -2.069 RESID 153 (L): HA 4.163 4.163 4.076 0.087 RESID 153 (L): C 180.216 180.216 178.950 1.266 RESID 153 (L): CA 58.354 58.354 57.961 0.394 RESID 153 (L): CB 41.717 41.717 41.277 0.440 RESID 153 (L): H 8.896 8.896 7.865 1.031 RESID 154 (I): N 117.753 117.753 118.305 -0.552 RESID 154 (I): HA 4.078 4.078 3.807 0.271 RESID 154 (I): C 177.900 177.900 178.184 -0.284 RESID 154 (I): CA 62.874 62.874 64.531 -1.657 RESID 154 (I): CB 36.800 36.800 37.556 -0.756 RESID 154 (I): H 7.110 7.110 7.896 -0.786 RESID 155 (S): N 115.948 115.948 117.315 -1.367 RESID 155 (S): HA 3.817 3.817 4.116 -0.299 RESID 155 (S): C 176.890 176.890 176.596 0.294 RESID 155 (S): CA 62.662 62.662 62.516 0.146 RESID 155 (S): CB 62.218 62.218 62.851 -0.633 RESID 155 (S): H 8.648 8.648 8.568 0.080 RESID 156 (M): N 118.403 118.403 119.084 -0.681 RESID 156 (M): HA 4.218 4.218 4.724 -0.506 RESID 156 (M): C 177.999 177.999 178.274 -0.275 RESID 156 (M): CA 59.139 59.139 58.139 1.000 RESID 156 (M): CB 33.131 33.131 32.382 0.750 RESID 156 (M): H 8.511 8.511 8.419 0.092 RESID 157 (Q): N 120.125 120.125 121.209 -1.084 RESID 157 (Q): HA 4.214 4.214 4.145 0.069 RESID 157 (Q): C 179.832 179.832 178.356 1.476 RESID 157 (Q): CA 59.096 59.096 58.613 0.483 RESID 157 (Q): CB 28.500 28.500 28.288 0.212 RESID 157 (Q): H 7.428 7.428 7.788 -0.360 RESID 158 (L): N 119.948 119.948 120.126 -0.178 RESID 158 (L): HA 4.010 4.010 3.887 0.123 RESID 158 (L): C 178.184 178.184 179.047 -0.863 RESID 158 (L): CA 57.949 57.949 57.977 -0.028 RESID 158 (L): CB 42.155 42.155 41.505 0.650 RESID 158 (L): H 8.605 8.605 8.657 -0.052 RESID 159 (E): N 121.338 121.338 119.711 1.627 RESID 159 (E): HA 3.649 3.649 3.876 -0.227 RESID 159 (E): C 178.262 178.262 178.756 -0.494 RESID 159 (E): CA 60.368 60.368 59.969 0.399 RESID 159 (E): CB 29.903 29.903 29.355 0.548 RESID 159 (E): H 8.958 8.958 8.452 0.506 RESID 160 (D): N 118.294 118.294 120.114 -1.820 RESID 160 (D): HA 4.345 4.345 4.378 -0.033 RESID 160 (D): C 179.444 179.444 178.562 0.882 RESID 160 (D): CA 57.459 57.459 57.275 0.184 RESID 160 (D): CB 40.550 40.550 40.824 -0.274 RESID 160 (D): H 8.141 8.141 8.043 0.098 RESID 161 (L): N 122.359 122.359 121.116 1.243 RESID 161 (L): HA 4.121 4.121 3.971 0.150 RESID 161 (L): C 180.241 180.241 178.906 1.335 RESID 161 (L): CA 58.595 58.595 57.893 0.702 RESID 161 (L): CB 42.630 42.630 42.218 0.413 RESID 161 (L): H 8.103 8.103 8.187 -0.084 RESID 162 (V): N 120.495 120.495 117.482 3.013 RESID 162 (V): HA 3.450 3.450 3.698 -0.248 RESID 162 (V): C 178.671 178.671 177.466 1.205 RESID 162 (V): CA 67.731 67.731 64.974 2.757 RESID 162 (V): CB 31.807 31.807 31.861 -0.054 RESID 162 (V): H 8.832 8.832 8.346 0.486 RESID 163 (R): N 119.183 119.183 120.806 -1.623 RESID 163 (R): HA 4.525 4.525 4.321 0.204 RESID 163 (R): C 166.849 166.849 179.095 -12.246 RESID 163 (R): CA 59.766 59.766 59.288 0.478 RESID 163 (R): CB 30.068 30.068 29.881 0.187 RESID 163 (R): H 8.540 8.540 8.387 0.153 RESID 164 (S): N 118.241 118.241 113.739 4.502 RESID 164 (S): HA 4.327 4.327 4.273 0.054 RESID 164 (S): C 175.629 175.629 175.793 -0.164 RESID 164 (S): CA 61.533 61.533 60.095 1.438 RESID 164 (S): CB 62.569 62.569 63.063 -0.494 RESID 164 (S): H 8.370 8.370 8.027 0.343 RESID 165 (L): N 121.488 121.488 120.068 1.420 RESID 165 (L): HA 4.292 4.292 4.239 0.053 RESID 165 (L): C 176.511 176.511 176.665 -0.154 RESID 165 (L): CA 54.762 54.762 54.716 0.046 RESID 165 (L): CB 43.578 43.578 42.174 1.404 RESID 165 (L): H 7.284 7.284 7.150 0.134 RESID 166 (G): N 106.004 106.004 105.795 0.209 RESID 166 (G): C 173.663 173.663 173.986 -0.323 RESID 166 (G): CA 44.759 44.759 45.324 -0.565 RESID 166 (G): H 7.894 7.894 7.823 0.071 RESID 167 (H): N 119.094 119.094 117.971 1.123 RESID 167 (H): HA 5.035 5.035 4.978 0.057 RESID 167 (H): C 174.072 174.072 174.058 0.014 RESID 167 (H): CA 55.259 55.259 55.324 -0.065 RESID 167 (H): CB 32.622 32.622 31.824 0.798 RESID 167 (H): H 7.023 7.023 7.605 -0.582 RESID 168 (D): N 118.751 118.751 119.380 -0.629 RESID 168 (D): HA 5.031 5.031 4.949 0.082 RESID 168 (D): C 175.156 175.156 175.416 -0.260 RESID 168 (D): CA 52.554 52.554 52.035 0.519 RESID 168 (D): CB 44.032 44.032 44.283 -0.251 RESID 168 (D): H 8.507 8.507 8.435 0.072 RESID 169 (I): N 120.694 120.694 120.033 0.661 RESID 169 (I): HA 4.634 4.634 4.588 0.046 RESID 169 (I): C 176.435 176.435 175.732 0.703 RESID 169 (I): CA 58.223 58.223 59.470 -1.247 RESID 169 (I): CB 37.254 37.254 37.232 0.022 RESID 169 (I): H 8.907 8.907 8.453 0.454 RESID 170 (A): N 131.903 131.903 128.435 3.468 RESID 170 (A): HA 4.232 4.232 4.779 -0.547 RESID 170 (A): C 177.231 177.231 177.053 0.178 RESID 170 (A): CA 52.666 52.666 52.357 0.309 RESID 170 (A): CB 19.713 19.713 20.654 -0.941 RESID 170 (A): H 9.123 9.123 8.797 0.326 RESID 171 (G): N 102.879 102.879 103.472 -0.593 RESID 171 (G): C 170.564 170.564 171.738 -1.174 RESID 171 (G): CA 44.739 44.739 44.978 -0.239 RESID 171 (G): H 7.147 7.147 7.372 -0.225 RESID 172 (T): N 112.386 112.386 112.622 -0.236 RESID 172 (T): HA 5.365 5.365 5.326 0.039 RESID 172 (T): C 173.404 173.404 173.569 -0.165 RESID 172 (T): CA 59.777 59.777 60.141 -0.364 RESID 172 (T): CB 70.548 70.548 71.278 -0.730 RESID 172 (T): H 8.192 8.192 8.276 -0.084 RESID 173 (A): N 124.898 124.898 125.984 -1.086 RESID 173 (A): HA 4.742 4.742 4.681 0.061 RESID 173 (A): C 174.821 174.821 175.371 -0.550 RESID 173 (A): CA 50.742 50.742 51.696 -0.954 RESID 173 (A): CB 22.414 22.414 21.587 0.827 RESID 173 (A): H 8.978 8.978 8.990 -0.012 RESID 174 (A): N 120.742 120.742 124.503 -3.761 RESID 174 (A): HA 4.311 4.311 4.443 -0.132 RESID 174 (A): C 175.031 175.031 176.644 -1.613 RESID 174 (A): CA 51.389 51.389 53.175 -1.786 RESID 174 (A): CB 21.526 21.526 19.792 1.734 RESID 174 (A): H 8.696 8.696 8.109 0.587 RESID 175 (T): N 103.075 103.075 107.055 -3.980 RESID 175 (T): HA 4.440 4.440 4.628 -0.188 RESID 175 (T): C 173.587 173.587 174.552 -0.965 RESID 175 (T): CA 59.317 59.317 58.954 0.363 RESID 175 (T): CB 73.424 73.424 71.887 1.537 RESID 175 (T): H 7.169 7.169 7.200 -0.031 RESID 176 (R): N 124.671 124.671 121.452 3.219 RESID 176 (R): HA 3.797 3.797 4.065 -0.268 RESID 176 (R): C 177.830 177.830 177.761 0.069 RESID 176 (R): CA 59.852 59.852 59.939 -0.087 RESID 176 (R): CB 31.614 31.614 30.383 1.231 RESID 176 (R): H 8.790 8.790 8.246 0.544 RESID 177 (T): N 116.553 116.553 116.122 0.431 RESID 177 (T): HA 3.931 3.931 4.175 -0.244 RESID 177 (T): C 176.711 176.711 176.939 -0.228 RESID 177 (T): CA 66.718 66.718 66.717 0.001 RESID 177 (T): CB 68.840 68.840 68.062 0.777 RESID 177 (T): H 8.855 8.855 8.347 0.508 RESID 178 (Q): N 119.534 119.534 121.079 -1.545 RESID 178 (Q): HA 4.184 4.184 4.310 -0.126 RESID 178 (Q): C 179.349 179.349 178.481 0.868 RESID 178 (Q): CA 58.844 58.844 58.945 -0.101 RESID 178 (Q): CB 28.925 28.925 28.673 0.252 RESID 178 (Q): H 7.977 7.977 8.098 -0.121 RESID 179 (A): N 124.380 124.380 122.438 1.942 RESID 179 (A): HA 3.844 3.844 3.981 -0.137 RESID 179 (A): C 177.875 177.875 179.760 -1.885 RESID 179 (A): CA 55.636 55.636 55.244 0.392 RESID 179 (A): CB 17.738 17.738 18.022 -0.284 RESID 179 (A): H 8.059 8.059 7.631 0.428 RESID 180 (Q): N 117.680 117.680 118.288 -0.608 RESID 180 (Q): HA 3.967 3.967 3.941 0.026 RESID 180 (Q): C 179.868 179.868 178.994 0.874 RESID 180 (Q): CA 58.799 58.799 59.093 -0.293 RESID 180 (Q): CB 27.969 27.969 28.794 -0.825 RESID 180 (Q): H 7.906 7.906 8.174 -0.268 RESID 181 (E): N 119.073 119.073 120.302 -1.229 RESID 181 (E): HA 4.017 4.017 3.999 0.018 RESID 181 (E): C 179.128 179.128 178.896 0.232 RESID 181 (E): CA 58.951 58.951 59.099 -0.147 RESID 181 (E): CB 29.706 29.706 29.436 0.270 RESID 181 (E): H 8.000 8.000 8.243 -0.243 RESID 182 (A): N 121.523 121.523 122.909 -1.386 RESID 182 (A): HA 4.178 4.178 4.023 0.155 RESID 182 (A): C 181.080 181.080 179.604 1.476 RESID 182 (A): CA 55.304 55.304 55.560 -0.256 RESID 182 (A): CB 18.519 18.519 18.543 -0.024 RESID 182 (A): H 8.129 8.129 8.266 -0.137 RESID 183 (V): N 115.121 115.121 115.304 -0.183 RESID 183 (V): HA 4.338 4.338 4.419 -0.081 RESID 183 (V): C 176.212 176.212 177.414 -1.202 RESID 183 (V): CA 63.837 63.837 64.337 -0.500 RESID 183 (V): CB 31.623 31.623 30.981 0.642 RESID 183 (V): H 7.878 7.878 7.941 -0.063 RESID 184 (A): N 120.894 120.894 122.081 -1.187 RESID 184 (A): HA 4.192 4.192 4.137 0.055 RESID 184 (A): C 179.232 179.232 179.127 0.105 RESID 184 (A): CA 53.883 53.883 54.159 -0.276 RESID 184 (A): CB 18.519 18.519 18.867 -0.348 RESID 184 (A): H 7.390 7.390 7.876 -0.486 RESID 185 (K): N 116.551 116.551 117.254 -0.703 RESID 185 (K): HA 4.228 4.228 4.303 -0.075 RESID 185 (K): C 176.737 176.737 176.950 -0.213 RESID 185 (K): CA 57.988 57.988 57.717 0.271 RESID 185 (K): CB 33.779 33.779 33.755 0.024 RESID 185 (K): H 7.263 7.263 7.815 -0.552 RESID 186 (E): N 119.167 119.167 119.340 -0.173 RESID 186 (E): HA 4.298 4.298 4.443 -0.145 RESID 186 (E): C 173.007 173.007 174.507 -1.500 RESID 186 (E): CA 55.551 55.551 55.390 0.161 RESID 186 (E): CB 32.828 32.828 32.706 0.122 RESID 186 (E): H 7.798 7.798 8.432 -0.634 RESID 187 (K): N 126.758 126.758 127.356 -0.598 RESID 187 (K): HA 4.107 4.107 4.420 -0.313 RESID 187 (K): CA 54.033 54.033 53.805 0.228 RESID 187 (K): CB 32.495 32.495 32.316 0.179 RESID 187 (K): H 8.374 8.374 8.518 -0.144 RESID 188 (P): HA 4.513 4.513 4.660 -0.147 RESID 188 (P): C 175.011 175.011 176.205 -1.194 RESID 188 (P): CA 62.047 62.047 62.184 -0.137 RESID 188 (P): CB 32.894 32.894 32.964 -0.070 RESID 189 (G): N 106.410 106.410 107.382 -0.972 RESID 189 (G): C 172.966 172.966 173.283 -0.317 RESID 189 (G): CA 44.584 44.584 44.685 -0.101 RESID 189 (G): H 8.805 8.805 8.815 -0.010 RESID 190 (L): N 117.555 117.555 119.515 -1.960 RESID 190 (L): HA 4.451 4.451 4.954 -0.503 RESID 190 (L): C 173.638 173.638 173.930 -0.292 RESID 190 (L): CA 54.929 54.929 54.795 0.134 RESID 190 (L): CB 44.702 44.702 45.842 -1.140 RESID 190 (L): H 7.198 7.198 7.344 -0.146 RESID 191 (V): N 126.262 126.262 122.892 3.370 RESID 191 (V): HA 4.893 4.893 4.853 0.040 RESID 191 (V): C 173.150 173.150 173.614 -0.464 RESID 191 (V): CA 60.780 60.780 61.094 -0.314 RESID 191 (V): CB 35.013 35.013 35.395 -0.382 RESID 191 (V): H 8.219 8.219 8.906 -0.687 RESID 192 (L): N 128.115 128.115 126.054 2.061 RESID 192 (L): HA 5.109 5.109 5.545 -0.436 RESID 192 (L): C 175.079 175.079 174.591 0.488 RESID 192 (L): CA 53.229 53.229 52.536 0.693 RESID 192 (L): CB 41.659 41.659 46.031 -4.372 RESID 192 (L): H 8.764 8.764 9.161 -0.397 RESID 193 (A): N 125.628 125.628 126.345 -0.717 RESID 193 (A): HA 5.128 5.128 5.320 -0.192 RESID 193 (A): C 174.921 174.921 175.048 -0.127 RESID 193 (A): CA 51.887 51.887 51.180 0.707 RESID 193 (A): CB 22.181 22.181 22.560 -0.379 RESID 193 (A): H 8.931 8.931 8.311 0.620 RESID 194 (D): N 124.084 124.084 119.702 4.382 RESID 194 (D): HA 5.387 5.387 5.292 0.095 RESID 194 (D): C 173.671 173.671 176.792 -3.121 RESID 194 (D): CA 52.041 52.041 52.170 -0.129 RESID 194 (D): CB 44.040 44.040 44.305 -0.265 RESID 194 (D): H 8.505 8.505 8.266 0.239 RESID 195 (I): N 117.147 117.147 120.300 -3.153 RESID 195 (I): HA 4.068 4.068 4.331 -0.263 RESID 195 (I): C 176.745 176.745 176.818 -0.073 RESID 195 (I): CA 65.553 65.553 62.350 3.203 RESID 195 (I): CB 39.109 39.109 38.796 0.313 RESID 195 (I): H 9.353 9.353 8.280 1.073 RESID 196 (Q): N 121.376 121.376 121.067 0.309 RESID 196 (Q): HA 4.553 4.553 4.375 0.178 RESID 196 (Q): C 174.436 174.436 175.797 -1.361 RESID 196 (Q): CA 56.069 56.069 55.154 0.915 RESID 196 (Q): CB 28.371 28.371 28.155 0.216 RESID 196 (Q): H 8.454 8.454 7.827 0.627 RESID 197 (L): N 127.637 127.637 124.199 3.438 RESID 197 (L): HA 4.655 4.655 4.294 0.361 RESID 197 (L): C 180.172 180.172 177.816 2.356 RESID 197 (L): CA 54.928 54.928 54.720 0.208 RESID 197 (L): CB 38.236 38.236 42.508 -4.272 RESID 197 (L): H 7.751 7.751 7.921 -0.170 RESID 198 (A): N 119.033 119.033 125.048 -6.015 RESID 198 (A): HA 4.112 4.112 4.115 -0.003 RESID 198 (A): C 178.275 178.275 178.194 0.081 RESID 198 (A): CA 56.750 56.750 54.367 2.383 RESID 198 (A): CB 20.333 20.333 18.858 1.475 RESID 198 (A): H 7.753 7.753 8.949 -1.196 RESID 199 (D): N 113.794 113.794 117.966 -4.172 RESID 199 (D): HA 4.746 4.746 4.538 0.208 RESID 199 (D): C 177.074 177.074 177.432 -0.358 RESID 199 (D): CA 52.247 52.247 54.306 -2.059 RESID 199 (D): CB 40.258 40.258 41.304 -1.046 RESID 199 (D): H 8.590 8.590 8.145 0.445 RESID 200 (G): N 107.706 107.706 106.775 0.931 RESID 200 (G): C 174.375 174.375 174.097 0.278 RESID 200 (G): CA 45.253 45.253 45.150 0.103 RESID 200 (G): H 7.755 7.755 7.921 -0.166 RESID 201 (S): N 115.397 115.397 115.033 0.364 RESID 201 (S): HA 4.333 4.333 4.508 -0.175 RESID 201 (S): C 172.199 172.199 173.967 -1.768 RESID 201 (S): CA 58.962 58.962 57.627 1.335 RESID 201 (S): CB 64.008 64.008 64.496 -0.488 RESID 201 (S): H 7.837 7.837 7.871 -0.034 RESID 202 (S): N 111.618 111.618 117.555 -5.937 RESID 202 (S): HA 5.530 5.530 5.099 0.431 RESID 202 (S): C 177.991 177.991 176.425 1.566 RESID 202 (S): CA 54.380 54.380 57.433 -3.053 RESID 202 (S): CB 64.986 64.986 65.113 -0.127 RESID 202 (S): H 8.845 8.845 8.486 0.359 RESID 203 (G): N 118.568 118.568 113.347 5.221 RESID 203 (G): C 176.129 176.129 175.569 0.560 RESID 203 (G): CA 46.211 46.211 46.975 -0.764 RESID 203 (G): H 11.030 11.030 9.241 1.789 RESID 204 (I): N 119.896 119.896 121.340 -1.444 RESID 204 (I): HA 3.749 3.749 3.961 -0.212 RESID 204 (I): C 177.985 177.985 177.384 0.601 RESID 204 (I): CA 66.116 66.116 65.294 0.822 RESID 204 (I): CB 38.216 38.216 37.731 0.485 RESID 204 (I): H 8.056 8.056 8.041 0.015 RESID 205 (D): N 119.187 119.187 120.639 -1.452 RESID 205 (D): HA 4.386 4.386 4.623 -0.237 RESID 205 (D): C 177.677 177.677 178.596 -0.919 RESID 205 (D): CA 57.136 57.136 58.333 -1.197 RESID 205 (D): CB 39.672 39.672 40.357 -0.685 RESID 205 (D): H 6.743 6.743 7.703 -0.960 RESID 206 (A): N 119.203 119.203 122.678 -3.475 RESID 206 (A): HA 4.390 4.390 4.032 0.358 RESID 206 (A): C 179.159 179.159 179.363 -0.204 RESID 206 (A): CA 54.400 54.400 55.232 -0.832 RESID 206 (A): CB 18.530 18.530 18.555 -0.025 RESID 206 (A): H 8.046 8.046 7.754 0.292 RESID 207 (V): N 117.439 117.439 118.934 -1.495 RESID 207 (V): HA 3.448 3.448 3.434 0.014 RESID 207 (V): C 177.561 177.561 178.183 -0.622 RESID 207 (V): CA 67.581 67.581 67.066 0.516 RESID 207 (V): CB 31.701 31.701 31.698 0.003 RESID 207 (V): H 8.143 8.143 8.150 -0.007 RESID 208 (E): N 121.267 121.267 119.199 2.068 RESID 208 (E): HA 3.960 3.960 3.926 0.034 RESID 208 (E): C 180.253 180.253 178.937 1.316 RESID 208 (E): CA 60.142 60.142 59.625 0.517 RESID 208 (E): CB 28.984 28.984 29.208 -0.224 RESID 208 (E): H 8.269 8.269 8.555 -0.286 RESID 209 (D): N 120.452 120.452 120.133 0.319 RESID 209 (D): HA 4.225 4.225 4.351 -0.126 RESID 209 (D): C 179.720 179.720 177.839 1.881 RESID 209 (D): CA 57.255 57.255 57.212 0.043 RESID 209 (D): CB 40.434 40.434 40.896 -0.462 RESID 209 (D): H 8.406 8.406 7.920 0.486 RESID 210 (I): N 122.144 122.144 118.821 3.323 RESID 210 (I): HA 3.484 3.484 3.557 -0.073 RESID 210 (I): C 177.600 177.600 178.049 -0.449 RESID 210 (I): CA 66.071 66.071 64.615 1.456 RESID 210 (I): CB 38.759 38.759 38.244 0.515 RESID 210 (I): H 7.691 7.691 7.541 0.150 RESID 211 (L): N 119.458 119.458 118.008 1.450 RESID 211 (L): HA 4.912 4.912 4.475 0.437 RESID 211 (L): C 174.437 174.437 178.824 -4.387 RESID 211 (L): CA 56.148 56.148 56.593 -0.445 RESID 211 (L): CB 41.300 41.300 41.660 -0.360 RESID 211 (L): H 8.921 8.921 8.443 0.478 RESID 212 (G): N 104.269 104.269 104.422 -0.153 RESID 212 (G): C 174.184 174.184 174.412 -0.228 RESID 212 (G): CA 45.883 45.883 45.718 0.165 RESID 212 (G): H 7.728 7.728 7.858 -0.130 RESID 213 (Q): N 118.283 118.283 118.718 -0.435 RESID 213 (Q): HA 4.262 4.262 4.299 -0.037 RESID 213 (Q): C 175.443 175.443 175.550 -0.107 RESID 213 (Q): CA 56.735 56.735 56.413 0.322 RESID 213 (Q): CB 31.736 31.736 30.210 1.526 RESID 213 (Q): H 7.829 7.829 7.740 0.089 RESID 214 (F): N 117.348 117.348 118.415 -1.067 RESID 214 (F): HA 4.784 4.784 4.871 -0.087 RESID 214 (F): C 172.379 172.379 174.654 -2.275 RESID 214 (F): CA 55.637 55.637 55.731 -0.094 RESID 214 (F): CB 41.110 41.110 40.932 0.178 RESID 214 (F): H 8.333 8.333 7.939 0.394 RESID 215 (D): N 118.416 118.416 119.776 -1.360 RESID 215 (D): HA 4.744 4.744 4.883 -0.139 RESID 215 (D): C 175.595 175.595 174.893 0.702 RESID 215 (D): CA 54.144 54.144 53.457 0.687 RESID 215 (D): CB 41.347 41.347 39.953 1.394 RESID 215 (D): H 8.277 8.277 8.680 -0.403 RESID 216 (V): N 121.240 121.240 121.013 0.227 RESID 216 (V): HA 4.724 4.724 4.376 0.348 RESID 216 (V): CA 57.710 57.710 59.222 -1.512 RESID 216 (V): CB 34.908 34.908 34.226 0.682 RESID 216 (V): H 6.952 6.952 8.060 -1.108 RESID 217 (P): HA 4.573 4.573 4.620 -0.047 RESID 217 (P): C 175.090 175.090 175.404 -0.314 RESID 217 (P): CA 62.826 62.826 63.169 -0.343 RESID 217 (P): CB 31.918 31.918 32.150 -0.232 RESID 218 (V): N 120.582 120.582 122.381 -1.799 RESID 218 (V): HA 4.817 4.817 4.867 -0.050 RESID 218 (V): C 174.878 174.878 175.075 -0.197 RESID 218 (V): CA 59.860 59.860 60.923 -1.063 RESID 218 (V): CB 35.950 35.950 34.782 1.168 RESID 218 (V): H 8.107 8.107 8.220 -0.113 RESID 219 (I): N 125.822 125.822 124.655 1.167 RESID 219 (I): HA 4.440 4.440 4.726 -0.286 RESID 219 (I): C 175.690 175.690 174.832 0.858 RESID 219 (I): CA 59.507 59.507 60.037 -0.530 RESID 219 (I): CB 40.480 40.480 40.194 0.286 RESID 219 (I): H 8.845 8.845 8.910 -0.065 RESID 220 (F): N 126.126 126.126 127.301 -1.175 RESID 220 (F): HA 5.320 5.320 5.059 0.261 RESID 220 (F): C 175.260 175.260 175.283 -0.023 RESID 220 (F): CA 58.438 58.438 56.734 1.704 RESID 220 (F): CB 41.983 41.983 39.333 2.650 RESID 220 (F): H 8.103 8.103 9.446 -1.343 RESID 221 (I): N 124.840 124.840 126.559 -1.719 RESID 221 (I): HA 5.361 5.361 5.135 0.226 RESID 221 (I): C 175.464 175.464 175.275 0.189 RESID 221 (I): CA 60.751 60.751 60.541 0.210 RESID 221 (I): CB 37.966 37.966 38.096 -0.130 RESID 221 (I): H 8.420 8.420 8.088 0.333 RESID 222 (T): N 115.843 115.843 119.977 -4.134 RESID 222 (T): HA 5.722 5.722 5.074 0.648 RESID 222 (T): C 172.587 172.587 173.556 -0.969 RESID 222 (T): CA 58.885 58.885 60.067 -1.182 RESID 222 (T): CB 69.908 69.908 72.115 -2.207 RESID 222 (T): H 8.005 8.005 8.684 -0.679 RESID 223 (A): N 131.836 131.836 126.007 5.829 RESID 223 (A): HA 4.498 4.498 4.564 -0.066 RESID 223 (A): C 176.059 176.059 176.173 -0.114 RESID 223 (A): CA 52.033 52.033 51.497 0.536 RESID 223 (A): CB 19.680 19.680 19.170 0.510 RESID 223 (A): H 9.495 9.495 8.502 0.993 RESID 224 (Y): N 119.898 119.898 118.067 1.831 RESID 224 (Y): HA 5.250 5.250 4.899 0.351 RESID 224 (Y): CA 55.300 55.300 54.373 0.927 RESID 224 (Y): CB 38.830 38.830 37.391 1.439 RESID 224 (Y): H 9.707 9.707 7.277 2.430 RESID 225 (P): HA 3.880 3.880 4.261 -0.381 RESID 225 (P): C 177.772 177.772 178.142 -0.370 RESID 225 (P): CA 65.160 65.160 65.243 -0.083 RESID 225 (P): CB 32.014 32.014 31.738 0.276 RESID 226 (E): N 119.771 119.771 118.058 1.713 RESID 226 (E): HA 4.102 4.102 4.093 0.009 RESID 226 (E): C 178.637 178.637 177.918 0.719 RESID 226 (E): CA 59.149 59.149 58.775 0.374 RESID 226 (E): CB 27.440 27.440 28.394 -0.954 RESID 226 (E): H 10.146 10.146 8.859 1.287 RESID 227 (R): N 119.678 119.678 119.829 -0.151 RESID 227 (R): HA 4.096 4.096 4.136 -0.040 RESID 227 (R): C 176.804 176.804 177.776 -0.972 RESID 227 (R): CA 58.118 58.118 58.358 -0.240 RESID 227 (R): CB 30.062 30.062 30.015 0.047 RESID 227 (R): H 7.952 7.952 7.460 0.492 RESID 228 (L): N 116.682 116.682 117.742 -1.060 RESID 228 (L): HA 4.133 4.133 4.210 -0.077 RESID 228 (L): C 177.198 177.198 176.398 0.800 RESID 228 (L): CA 55.209 55.209 55.212 -0.003 RESID 228 (L): CB 43.142 43.142 42.364 0.778 RESID 228 (L): H 7.633 7.633 7.458 0.175 RESID 229 (L): N 120.432 120.432 117.506 2.926 RESID 229 (L): HA 4.552 4.552 4.503 0.049 RESID 229 (L): C 176.861 176.861 176.464 0.397 RESID 229 (L): CA 54.065 54.065 54.425 -0.360 RESID 229 (L): CB 41.061 41.061 41.733 -0.672 RESID 229 (L): H 7.299 7.299 7.025 0.274 RESID 230 (T): N 111.061 111.061 113.674 -2.613 RESID 230 (T): HA 4.320 4.320 4.367 -0.047 RESID 230 (T): C 175.564 175.564 175.091 0.473 RESID 230 (T): CA 61.865 61.865 62.551 -0.686 RESID 230 (T): CB 69.888 69.888 69.914 -0.026 RESID 230 (T): H 7.474 7.474 7.630 -0.156 RESID 231 (G): N 110.256 110.256 118.708 -8.452 RESID 231 (G): C 174.123 174.123 174.299 -0.176 RESID 231 (G): CA 45.731 45.731 45.931 -0.200 RESID 231 (G): H 8.595 8.595 8.701 -0.106 RESID 232 (D): N 118.907 118.907 124.792 -5.885 RESID 232 (D): HA 4.557 4.557 4.684 -0.127 RESID 232 (D): C 175.125 175.125 175.767 -0.642 RESID 232 (D): CA 54.330 54.330 53.898 0.432 RESID 232 (D): CB 40.764 40.764 39.947 0.817 RESID 232 (D): H 8.237 8.237 7.946 0.291 RESID 233 (R): N 118.957 118.957 117.364 1.593 RESID 233 (R): HA 4.665 4.665 4.008 0.657 RESID 233 (R): CA 53.839 53.839 56.002 -2.163 RESID 233 (R): CB 30.931 30.931 27.032 3.900 RESID 233 (R): H 7.531 7.531 8.007 -0.476 RESID 234 (P): HA 4.390 4.390 4.418 -0.028 RESID 234 (P): C 176.481 176.481 176.144 0.337 RESID 234 (P): CA 62.730 62.730 62.631 0.099 RESID 234 (P): CB 32.092 32.092 31.983 0.109 RESID 235 (E): N 123.188 123.188 119.463 3.725 RESID 235 (E): HA 4.220 4.220 4.039 0.181 RESID 235 (E): CA 55.405 55.405 55.879 -0.474 RESID 235 (E): CB 28.910 28.910 29.222 -0.312 RESID 235 (E): H 8.640 8.640 8.318 0.322 RESID 236 (P): HA 4.573 4.573 4.276 0.297 RESID 236 (P): C 176.313 176.313 176.643 -0.330 RESID 236 (P): CA 62.515 62.515 63.038 -0.523 RESID 236 (P): CB 31.870 31.870 32.110 -0.240 RESID 237 (T): N 118.410 118.410 116.135 2.275 RESID 237 (T): HA 3.808 3.808 3.864 -0.056 RESID 237 (T): C 174.155 174.155 174.366 -0.211 RESID 237 (T): CA 65.241 65.241 65.277 -0.036 RESID 237 (T): CB 69.379 69.379 69.144 0.235 RESID 237 (T): H 8.094 8.094 8.374 -0.280 RESID 238 (Y): N 118.020 118.020 118.638 -0.618 RESID 238 (Y): HA 4.978 4.978 4.728 0.250 RESID 238 (Y): C 173.745 173.745 173.931 -0.186 RESID 238 (Y): CA 56.602 56.602 57.647 -1.045 RESID 238 (Y): CB 41.128 41.128 41.133 -0.005 RESID 238 (Y): H 8.397 8.397 7.808 0.589 RESID 239 (L): N 127.038 127.038 125.366 1.672 RESID 239 (L): HA 5.220 5.220 5.402 -0.182 RESID 239 (L): C 174.452 174.452 175.198 -0.746 RESID 239 (L): CA 54.395 54.395 53.965 0.430 RESID 239 (L): CB 45.258 45.258 45.120 0.138 RESID 239 (L): H 8.665 8.665 8.634 0.031 RESID 240 (V): N 129.938 129.938 126.913 3.025 RESID 240 (V): HA 4.335 4.335 4.546 -0.211 RESID 240 (V): C 174.425 174.425 174.745 -0.320 RESID 240 (V): CA 61.176 61.176 61.145 0.030 RESID 240 (V): CB 34.295 34.295 35.149 -0.854 RESID 240 (V): H 9.692 9.692 9.290 0.402 RESID 241 (T): N 116.880 116.880 118.610 -1.730 RESID 241 (T): HA 5.040 5.040 5.395 -0.355 RESID 241 (T): C 175.085 175.085 174.525 0.560 RESID 241 (T): CA 60.680 60.680 60.220 0.460 RESID 241 (T): CB 69.481 69.481 70.150 -0.669 RESID 241 (T): H 8.116 8.116 8.481 -0.365 RESID 242 (K): N 120.868 120.868 123.995 -3.127 RESID 242 (K): HA 4.419 4.419 4.817 -0.398 RESID 242 (K): CA 53.910 53.910 54.337 -0.427 RESID 242 (K): CB 34.800 34.800 32.681 2.119 RESID 242 (K): H 7.388 7.388 8.191 -0.803 RESID 243 (P): HA 4.435 4.435 4.246 0.189 RESID 243 (P): C 175.886 175.886 175.608 0.278 RESID 243 (P): CA 62.162 62.162 62.554 -0.392 RESID 243 (P): CB 34.322 34.322 31.990 2.332 RESID 244 (F): N 118.983 118.983 119.629 -0.646 RESID 244 (F): HA 5.286 5.286 4.965 0.321 RESID 244 (F): C 175.356 175.356 175.424 -0.068 RESID 244 (F): CA 54.426 54.426 56.078 -1.653 RESID 244 (F): CB 41.931 41.931 40.811 1.120 RESID 244 (F): H 7.917 7.917 7.355 0.562 RESID 245 (Q): N 119.327 119.327 121.162 -1.835 RESID 245 (Q): HA 4.720 4.720 4.576 0.144 RESID 245 (Q): C 177.795 177.795 176.709 1.086 RESID 245 (Q): CA 53.735 53.735 54.719 -0.984 RESID 245 (Q): CB 30.130 30.130 30.657 -0.527 RESID 245 (Q): H 8.875 8.875 8.616 0.259 RESID 246 (E): N 125.553 125.553 125.003 0.550 RESID 246 (E): HA 3.825 3.825 4.032 -0.207 RESID 246 (E): C 178.576 178.576 178.795 -0.219 RESID 246 (E): CA 61.236 61.236 59.929 1.307 RESID 246 (E): CB 29.500 29.500 29.602 -0.102 RESID 246 (E): H 9.501 9.501 9.209 0.292 RESID 247 (S): N 113.406 113.406 114.511 -1.105 RESID 247 (S): HA 4.050 4.050 4.313 -0.263 RESID 247 (S): C 176.709 176.709 176.540 0.169 RESID 247 (S): CA 61.710 61.710 61.498 0.212 RESID 247 (S): CB 61.442 61.442 62.918 -1.476 RESID 247 (S): H 8.873 8.873 8.370 0.503 RESID 248 (T): N 119.319 119.319 118.765 0.554 RESID 248 (T): HA 4.090 4.090 4.074 0.016 RESID 248 (T): C 177.370 177.370 176.467 0.903 RESID 248 (T): CA 65.590 65.590 66.855 -1.265 RESID 248 (T): CB 68.582 68.582 68.606 -0.024 RESID 248 (T): H 7.352 7.352 8.161 -0.809 RESID 249 (V): N 123.167 123.167 122.088 1.079 RESID 249 (V): HA 3.266 3.266 3.537 -0.271 RESID 249 (V): C 176.866 176.866 177.511 -0.645 RESID 249 (V): CA 67.641 67.641 66.866 0.775 RESID 249 (V): CB 31.290 31.290 31.155 0.135 RESID 249 (V): H 7.469 7.469 8.275 -0.806 RESID 250 (R): N 118.374 118.374 119.174 -0.800 RESID 250 (R): HA 3.759 3.759 3.832 -0.073 RESID 250 (R): C 178.607 178.607 179.028 -0.421 RESID 250 (R): CA 61.175 61.175 60.340 0.835 RESID 250 (R): CB 30.753 30.753 29.785 0.969 RESID 250 (R): H 8.446 8.446 8.573 -0.127 RESID 251 (T): N 114.355 114.355 116.006 -1.651 RESID 251 (T): HA 3.950 3.950 4.088 -0.138 RESID 251 (T): C 176.339 176.339 177.322 -0.983 RESID 251 (T): CA 66.234 66.234 66.687 -0.453 RESID 251 (T): CB 68.930 68.930 68.373 0.557 RESID 251 (T): H 8.340 8.340 8.381 -0.041 RESID 252 (T): N 119.251 119.251 119.782 -0.531 RESID 252 (T): HA 3.940 3.940 4.129 -0.189 RESID 252 (T): C 175.333 175.333 176.390 -1.057 RESID 252 (T): CA 67.744 67.744 66.814 0.930 RESID 252 (T): CB 67.891 67.891 68.694 -0.803 RESID 252 (T): H 7.935 7.935 8.019 -0.084 RESID 253 (I): N 121.428 121.428 122.194 -0.766 RESID 253 (I): HA 3.211 3.211 3.493 -0.282 RESID 253 (I): C 176.478 176.478 177.426 -0.948 RESID 253 (I): CA 66.695 66.695 65.650 1.044 RESID 253 (I): CB 37.696 37.696 37.592 0.104 RESID 253 (I): H 8.262 8.262 8.502 -0.240 RESID 254 (S): N 112.268 112.268 115.208 -2.940 RESID 254 (S): HA 4.004 4.004 4.181 -0.177 RESID 254 (S): C 176.881 176.881 176.828 0.053 RESID 254 (S): CA 62.729 62.729 61.341 1.388 RESID 254 (S): CB 62.224 62.224 62.624 -0.400 RESID 254 (S): H 7.541 7.541 8.097 -0.556 RESID 255 (Q): N 120.823 120.823 120.732 0.091 RESID 255 (Q): HA 4.032 4.032 4.101 -0.069 RESID 255 (Q): C 177.840 177.840 177.940 -0.100 RESID 255 (Q): CA 58.907 58.907 58.097 0.810 RESID 255 (Q): CB 28.839 28.839 28.341 0.498 RESID 255 (Q): H 8.006 8.006 7.893 0.113 RESID 256 (A): N 121.072 121.072 122.608 -1.536 RESID 256 (A): HA 3.977 3.977 3.782 0.195 RESID 256 (A): C 179.612 179.612 178.324 1.288 RESID 256 (A): CA 54.335 54.335 54.419 -0.084 RESID 256 (A): CB 18.375 18.375 18.125 0.250 RESID 256 (A): H 8.134 8.134 7.969 0.165 RESID 257 (L): N 113.604 113.604 115.323 -1.719 RESID 257 (L): HA 4.238 4.238 4.209 0.029 RESID 257 (L): C 177.969 177.969 178.410 -0.441 RESID 257 (L): CA 55.244 55.244 55.623 -0.379 RESID 257 (L): CB 41.765 41.765 42.136 -0.371 RESID 257 (L): H 7.543 7.543 7.644 -0.101 RESID 258 (F): N 120.976 120.976 122.716 -1.740 RESID 258 (F): HA 4.353 4.353 4.095 0.258 RESID 258 (F): C 176.674 176.674 176.868 -0.194 RESID 258 (F): CA 59.971 59.971 61.344 -1.373 RESID 258 (F): CB 39.406 39.406 39.391 0.015 RESID 258 (F): H 7.811 7.811 7.452 0.359 RESID 259 (F): N 118.973 118.973 116.166 2.807 RESID 259 (F): HA 4.447 4.447 4.359 0.088 RESID 259 (F): C 175.922 175.922 177.251 -1.329 RESID 259 (F): CA 58.741 58.741 59.029 -0.288 RESID 259 (F): CB 39.051 39.051 38.243 0.808 RESID 259 (F): H 8.063 8.063 8.271 -0.208 RESID 260 (Q): N 120.280 120.280 119.380 0.900 RESID 260 (Q): HA 4.200 4.200 4.184 0.016 RESID 260 (Q): C 175.597 175.597 176.046 -0.449 RESID 260 (Q): CA 56.408 56.408 57.876 -1.468 RESID 260 (Q): CB 29.460 29.460 29.391 0.069 RESID 260 (Q): H 7.779 7.779 8.374 -0.595 RESID 261 (N): N 118.743 118.743 115.349 3.394 RESID 261 (N): HA 4.710 4.710 4.875 -0.165 RESID 261 (N): C 174.821 174.821 173.103 1.718 RESID 261 (N): CA 53.285 53.285 52.863 0.422 RESID 261 (N): CB 39.375 39.375 41.716 -2.341 RESID 261 (N): H 8.145 8.145 7.666 0.479 RESID 262 (S): N 117.080 117.080 115.239 1.841 RESID 262 (S): HA 4.700 4.700 4.700 -0.000 RESID 262 (S): CA 56.504 56.504 55.775 0.729 RESID 262 (S): CB 63.352 63.352 64.851 -1.499 RESID 262 (S): H 8.115 8.115 8.406 -0.291 RESID 263 (P): HA 4.486 4.486 4.466 0.020 RESID 263 (P): C 177.114 177.114 176.176 0.938 RESID 263 (P): CA 63.435 63.435 63.100 0.335 RESID 263 (P): CB 32.326 32.326 31.706 0.620 RESID 264 (T): N 113.992 113.992 119.788 -5.796 RESID 264 (T): HA 4.308 4.308 4.140 0.168 RESID 264 (T): C 174.137 174.137 175.053 -0.916 RESID 264 (T): CA 61.855 61.855 64.055 -2.200 RESID 264 (T): CB 69.866 69.866 68.815 1.051 RESID 264 (T): H 8.133 8.133 8.425 -0.292 RESID 265 (A): N 127.501 127.501 126.214 1.287 RESID 265 (A): HA 4.411 4.411 4.454 -0.043 RESID 265 (A): C 176.579 176.579 177.411 -0.832 RESID 265 (A): CA 52.571 52.571 51.257 1.314 RESID 265 (A): CB 19.452 19.452 17.873 1.579 RESID 265 (A): H 8.221 8.221 7.971 0.250 N HA C CA CB H RESID 140 (M): 0.896 -0.380 0.852 0.829 -0.783 0.376 RESID 141 (G): -0.123 ----- 0.114 0.486 ----- -0.201 RESID 142 (S): -1.863 0.505 -0.658 -0.613 0.903 0.044 RESID 143 (T): 2.600 0.271 -2.691 -1.164 1.332 1.874 RESID 144 (N): -4.816 0.462 1.165 -1.632 -0.067 0.323 RESID 145 (V): 4.041 -0.298 0.549 1.716 0.077 0.406 RESID 146 (L): 1.281 -0.048 -1.206 0.007 0.860 -0.012 RESID 147 (I): -0.981 0.249 -0.370 0.326 1.921 -0.665 RESID 148 (I): -0.630 0.022 -0.163 -0.661 0.377 0.380 RESID 149 (E): -0.734 -0.421 -1.519 2.800 -2.808 0.030 RESID 150 (D): 1.485 0.242 -0.804 -0.864 1.100 0.478 RESID 151 (E): 5.664 0.033 ----- 0.973 -0.655 1.912 RESID 152 (P): ----- 0.214 0.739 -0.563 0.673 ----- RESID 153 (L): -2.069 0.087 1.266 0.394 0.440 1.031 RESID 154 (I): -0.552 0.271 -0.284 -1.657 -0.756 -0.786 RESID 155 (S): -1.367 -0.299 0.294 0.146 -0.633 0.080 RESID 156 (M): -0.681 -0.506 -0.275 1.000 0.750 0.092 RESID 157 (Q): -1.084 0.069 1.476 0.483 0.212 -0.360 RESID 158 (L): -0.178 0.123 -0.863 -0.028 0.650 -0.052 RESID 159 (E): 1.627 -0.227 -0.494 0.399 0.548 0.506 RESID 160 (D): -1.820 -0.033 0.882 0.184 -0.274 0.098 RESID 161 (L): 1.243 0.150 1.335 0.702 0.413 -0.084 RESID 162 (V): 3.013 -0.248 1.205 2.757 -0.054 0.486 RESID 163 (R): -1.623 0.204 -12.246 0.478 0.187 0.153 RESID 164 (S): 4.502 0.054 -0.164 1.438 -0.494 0.343 RESID 165 (L): 1.420 0.053 -0.154 0.046 1.404 0.134 RESID 166 (G): 0.209 ----- -0.323 -0.565 ----- 0.071 RESID 167 (H): 1.123 0.057 0.014 -0.065 0.798 -0.582 RESID 168 (D): -0.629 0.082 -0.260 0.519 -0.251 0.072 RESID 169 (I): 0.661 0.046 0.703 -1.247 0.022 0.454 RESID 170 (A): 3.468 -0.547 0.178 0.309 -0.941 0.326 RESID 171 (G): -0.593 ----- -1.174 -0.239 ----- -0.225 RESID 172 (T): -0.236 0.039 -0.165 -0.364 -0.730 -0.084 RESID 173 (A): -1.086 0.061 -0.550 -0.954 0.827 -0.012 RESID 174 (A): -3.761 -0.132 -1.613 -1.786 1.734 0.587 RESID 175 (T): -3.980 -0.188 -0.965 0.363 1.537 -0.031 RESID 176 (R): 3.219 -0.268 0.069 -0.087 1.231 0.544 RESID 177 (T): 0.431 -0.244 -0.228 0.001 0.777 0.508 RESID 178 (Q): -1.545 -0.126 0.868 -0.101 0.252 -0.121 RESID 179 (A): 1.942 -0.137 -1.885 0.392 -0.284 0.428 RESID 180 (Q): -0.608 0.026 0.874 -0.293 -0.825 -0.268 RESID 181 (E): -1.229 0.018 0.232 -0.147 0.270 -0.243 RESID 182 (A): -1.386 0.155 1.476 -0.256 -0.024 -0.137 RESID 183 (V): -0.183 -0.081 -1.202 -0.500 0.642 -0.063 RESID 184 (A): -1.187 0.055 0.105 -0.276 -0.348 -0.486 RESID 185 (K): -0.703 -0.075 -0.213 0.271 0.024 -0.552 RESID 186 (E): -0.173 -0.145 -1.500 0.161 0.122 -0.634 RESID 187 (K): -0.598 -0.313 ----- 0.228 0.179 -0.144 RESID 188 (P): ----- -0.147 -1.194 -0.137 -0.070 ----- RESID 189 (G): -0.972 ----- -0.317 -0.101 ----- -0.010 RESID 190 (L): -1.960 -0.503 -0.292 0.134 -1.140 -0.146 RESID 191 (V): 3.370 0.040 -0.464 -0.314 -0.382 -0.687 RESID 192 (L): 2.061 -0.436 0.488 0.693 -4.372 -0.397 RESID 193 (A): -0.717 -0.192 -0.127 0.707 -0.379 0.620 RESID 194 (D): 4.382 0.095 -3.121 -0.129 -0.265 0.239 RESID 195 (I): -3.153 -0.263 -0.073 3.203 0.313 1.073 RESID 196 (Q): 0.309 0.178 -1.361 0.915 0.216 0.627 RESID 197 (L): 3.438 0.361 2.356 0.208 -4.272 -0.170 RESID 198 (A): -6.015 -0.003 0.081 2.383 1.475 -1.196 RESID 199 (D): -4.172 0.208 -0.358 -2.059 -1.046 0.445 RESID 200 (G): 0.931 ----- 0.278 0.103 ----- -0.166 RESID 201 (S): 0.364 -0.175 -1.768 1.335 -0.488 -0.034 RESID 202 (S): -5.937 0.431 1.566 -3.053 -0.127 0.359 RESID 203 (G): 5.221 ----- 0.560 -0.764 ----- 1.789 RESID 204 (I): -1.444 -0.212 0.601 0.822 0.485 0.015 RESID 205 (D): -1.452 -0.237 -0.919 -1.197 -0.685 -0.960 RESID 206 (A): -3.475 0.358 -0.204 -0.832 -0.025 0.292 RESID 207 (V): -1.495 0.014 -0.622 0.516 0.003 -0.007 RESID 208 (E): 2.068 0.034 1.316 0.517 -0.224 -0.286 RESID 209 (D): 0.319 -0.126 1.881 0.043 -0.462 0.486 RESID 210 (I): 3.323 -0.073 -0.449 1.456 0.515 0.150 RESID 211 (L): 1.450 0.437 -4.387 -0.445 -0.360 0.478 RESID 212 (G): -0.153 ----- -0.228 0.165 ----- -0.130 RESID 213 (Q): -0.435 -0.037 -0.107 0.322 1.526 0.089 RESID 214 (F): -1.067 -0.087 -2.275 -0.094 0.178 0.394 RESID 215 (D): -1.360 -0.139 0.702 0.687 1.394 -0.403 RESID 216 (V): 0.227 0.348 ----- -1.512 0.682 -1.108 RESID 217 (P): ----- -0.047 -0.314 -0.343 -0.232 ----- RESID 218 (V): -1.799 -0.050 -0.197 -1.063 1.168 -0.113 RESID 219 (I): 1.167 -0.286 0.858 -0.530 0.286 -0.065 RESID 220 (F): -1.175 0.261 -0.023 1.704 2.650 -1.343 RESID 221 (I): -1.719 0.226 0.189 0.210 -0.130 0.333 RESID 222 (T): -4.134 0.648 -0.969 -1.182 -2.207 -0.679 RESID 223 (A): 5.829 -0.066 -0.114 0.536 0.510 0.993 RESID 224 (Y): 1.831 0.351 ----- 0.927 1.439 2.430 RESID 225 (P): ----- -0.381 -0.370 -0.083 0.276 ----- RESID 226 (E): 1.713 0.009 0.719 0.374 -0.954 1.287 RESID 227 (R): -0.151 -0.040 -0.972 -0.240 0.047 0.492 RESID 228 (L): -1.060 -0.077 0.800 -0.003 0.778 0.175 RESID 229 (L): 2.926 0.049 0.397 -0.360 -0.672 0.274 RESID 230 (T): -2.613 -0.047 0.473 -0.686 -0.026 -0.156 RESID 231 (G): -8.452 ----- -0.176 -0.200 ----- -0.106 RESID 232 (D): -5.885 -0.127 -0.642 0.432 0.817 0.291 RESID 233 (R): 1.593 0.657 ----- -2.163 3.900 -0.476 RESID 234 (P): ----- -0.028 0.337 0.099 0.109 ----- RESID 235 (E): 3.725 0.181 ----- -0.474 -0.312 0.322 RESID 236 (P): ----- 0.297 -0.330 -0.523 -0.240 ----- RESID 237 (T): 2.275 -0.056 -0.211 -0.036 0.235 -0.280 RESID 238 (Y): -0.618 0.250 -0.186 -1.045 -0.005 0.589 RESID 239 (L): 1.672 -0.182 -0.746 0.430 0.138 0.031 RESID 240 (V): 3.025 -0.211 -0.320 0.030 -0.854 0.402 RESID 241 (T): -1.730 -0.355 0.560 0.460 -0.669 -0.365 RESID 242 (K): -3.127 -0.398 ----- -0.427 2.119 -0.803 RESID 243 (P): ----- 0.189 0.278 -0.392 2.332 ----- RESID 244 (F): -0.646 0.321 -0.068 -1.653 1.120 0.562 RESID 245 (Q): -1.835 0.144 1.086 -0.984 -0.527 0.259 RESID 246 (E): 0.550 -0.207 -0.219 1.307 -0.102 0.292 RESID 247 (S): -1.105 -0.263 0.169 0.212 -1.476 0.503 RESID 248 (T): 0.554 0.016 0.903 -1.265 -0.024 -0.809 RESID 249 (V): 1.079 -0.271 -0.645 0.775 0.135 -0.806 RESID 250 (R): -0.800 -0.073 -0.421 0.835 0.969 -0.127 RESID 251 (T): -1.651 -0.138 -0.983 -0.453 0.557 -0.041 RESID 252 (T): -0.531 -0.189 -1.057 0.930 -0.803 -0.084 RESID 253 (I): -0.766 -0.282 -0.948 1.044 0.104 -0.240 RESID 254 (S): -2.940 -0.177 0.053 1.388 -0.400 -0.556 RESID 255 (Q): 0.091 -0.069 -0.100 0.810 0.498 0.113 RESID 256 (A): -1.536 0.195 1.288 -0.084 0.250 0.165 RESID 257 (L): -1.719 0.029 -0.441 -0.379 -0.371 -0.101 RESID 258 (F): -1.740 0.258 -0.194 -1.373 0.015 0.359 RESID 259 (F): 2.807 0.088 -1.329 -0.288 0.808 -0.208 RESID 260 (Q): 0.900 0.016 -0.449 -1.468 0.069 -0.595 RESID 261 (N): 3.394 -0.165 1.718 0.422 -2.341 0.479 RESID 262 (S): 1.841 -0.000 ----- 0.729 -1.499 -0.291 RESID 263 (P): ----- 0.020 0.938 0.335 0.620 ----- RESID 264 (T): -5.796 0.168 -0.916 -2.200 1.051 -0.292 RESID 265 (A): 1.287 -0.043 -0.832 1.314 1.579 0.250 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 118 Average Difference: 0.163 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 135 Average Difference: -0.012 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.511 ppm Count: 119 Average Difference: 0.236 +/- 1.498 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 127 Average Difference: -0.022 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 119 Average Difference: -0.116 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 118 Average Difference: -0.080 +/- 0.588 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.251 0.121 RESID 139 (A): C 177.850 177.850 177.313 0.537 RESID 139 (A): CA 52.408 52.408 52.271 0.137 RESID 139 (A): CB 19.579 19.579 19.053 0.526 RESID 140 (M): N 120.049 120.049 117.954 2.095 RESID 140 (M): HA 4.421 4.421 4.276 0.145 RESID 140 (M): C 176.756 176.756 176.589 0.167 RESID 140 (M): CA 56.070 56.070 55.466 0.604 RESID 140 (M): CB 32.650 32.650 29.957 2.693 RESID 140 (M): H 8.572 8.572 8.535 0.037 RESID 141 (G): N 111.347 111.347 111.350 -0.003 RESID 141 (G): C 173.854 173.854 174.152 -0.298 RESID 141 (G): CA 45.331 45.331 44.540 0.791 RESID 141 (G): H 8.515 8.515 8.432 0.083 RESID 142 (S): N 116.088 116.088 118.627 -2.539 RESID 142 (S): HA 4.741 4.741 4.671 0.070 RESID 142 (S): C 174.411 174.411 174.169 0.242 RESID 142 (S): CA 58.188 58.188 57.588 0.600 RESID 142 (S): CB 64.751 64.751 63.011 1.740 RESID 142 (S): H 7.980 7.980 8.185 -0.205 RESID 143 (T): N 123.817 123.817 121.555 2.262 RESID 143 (T): HA 4.594 4.594 4.397 0.197 RESID 143 (T): C 171.685 171.685 174.599 -2.914 RESID 143 (T): CA 61.526 61.526 62.233 -0.707 RESID 143 (T): CB 69.918 69.918 69.766 0.152 RESID 143 (T): H 10.544 10.544 8.093 2.451 RESID 144 (N): N 121.522 121.522 125.715 -4.193 RESID 144 (N): HA 5.129 5.129 4.707 0.422 RESID 144 (N): C 174.936 174.936 173.887 1.049 RESID 144 (N): CA 51.150 51.150 52.633 -1.483 RESID 144 (N): CB 38.750 38.750 38.733 0.017 RESID 144 (N): H 8.838 8.838 8.853 -0.015 RESID 145 (V): N 124.198 124.198 120.885 3.313 RESID 145 (V): HA 4.600 4.600 4.896 -0.296 RESID 145 (V): C 175.930 175.930 175.548 0.382 RESID 145 (V): CA 62.186 62.186 60.506 1.680 RESID 145 (V): CB 34.662 34.662 34.085 0.577 RESID 145 (V): H 9.008 9.008 8.775 0.233 RESID 146 (L): N 131.305 131.305 130.413 0.892 RESID 146 (L): HA 4.951 4.951 4.898 0.053 RESID 146 (L): C 173.573 173.573 174.809 -1.236 RESID 146 (L): CA 53.505 53.505 53.703 -0.198 RESID 146 (L): CB 44.500 44.500 43.334 1.165 RESID 146 (L): H 8.785 8.785 8.975 -0.190 RESID 147 (I): N 127.623 127.623 128.674 -1.051 RESID 147 (I): HA 4.497 4.497 4.234 0.263 RESID 147 (I): C 174.228 174.228 174.681 -0.453 RESID 147 (I): CA 61.109 61.109 60.883 0.226 RESID 147 (I): CB 40.243 40.243 37.973 2.270 RESID 147 (I): H 8.198 8.198 9.060 -0.862 RESID 148 (I): N 128.919 128.919 129.053 -0.134 RESID 148 (I): HA 4.957 4.957 4.924 0.033 RESID 148 (I): C 174.672 174.672 174.974 -0.302 RESID 148 (I): CA 59.822 59.822 60.465 -0.643 RESID 148 (I): CB 38.309 38.309 37.855 0.454 RESID 148 (I): H 9.375 9.375 9.065 0.310 RESID 149 (E): N 126.260 126.260 127.903 -1.643 RESID 149 (E): HA 4.196 4.196 4.655 -0.459 RESID 149 (E): C 173.474 173.474 174.624 -1.150 RESID 149 (E): CA 57.720 57.720 55.507 2.213 RESID 149 (E): CB 30.857 30.857 33.090 -2.233 RESID 149 (E): H 8.396 8.396 8.340 0.056 RESID 150 (D): N 124.627 124.627 126.605 -1.978 RESID 150 (D): HA 4.698 4.698 4.506 0.192 RESID 150 (D): C 175.705 175.705 176.918 -1.213 RESID 150 (D): CA 54.449 54.449 55.789 -1.340 RESID 150 (D): CB 42.112 42.112 41.682 0.430 RESID 150 (D): H 8.983 8.983 8.845 0.138 RESID 151 (E): N 127.248 127.248 120.250 6.998 RESID 151 (E): HA 4.805 4.805 4.614 0.191 RESID 151 (E): CA 54.820 54.820 54.026 0.793 RESID 151 (E): CB 29.553 29.553 29.977 -0.424 RESID 151 (E): H 10.377 10.377 7.953 2.424 RESID 152 (P): HA 4.438 4.438 4.269 0.169 RESID 152 (P): C 178.672 178.672 178.171 0.501 RESID 152 (P): CA 65.091 65.091 65.370 -0.279 RESID 152 (P): CB 32.596 32.596 31.844 0.752 RESID 153 (L): N 116.564 116.564 118.115 -1.551 RESID 153 (L): HA 4.163 4.163 4.079 0.084 RESID 153 (L): C 180.216 180.216 179.182 1.034 RESID 153 (L): CA 58.354 58.354 58.132 0.222 RESID 153 (L): CB 41.717 41.717 41.108 0.609 RESID 153 (L): H 8.896 8.896 7.983 0.913 RESID 154 (I): N 117.753 117.753 118.879 -1.126 RESID 154 (I): HA 4.078 4.078 3.790 0.288 RESID 154 (I): C 177.900 177.900 178.222 -0.322 RESID 154 (I): CA 62.874 62.874 64.762 -1.888 RESID 154 (I): CB 36.800 36.800 37.516 -0.716 RESID 154 (I): H 7.110 7.110 7.962 -0.852 RESID 155 (S): N 115.948 115.948 117.002 -1.054 RESID 155 (S): HA 3.817 3.817 4.131 -0.314 RESID 155 (S): C 176.890 176.890 176.672 0.218 RESID 155 (S): CA 62.662 62.662 62.360 0.302 RESID 155 (S): CB 62.218 62.218 62.689 -0.471 RESID 155 (S): H 8.648 8.648 8.320 0.328 RESID 156 (M): N 118.403 118.403 120.481 -2.078 RESID 156 (M): HA 4.218 4.218 4.503 -0.285 RESID 156 (M): C 177.999 177.999 178.552 -0.553 RESID 156 (M): CA 59.139 59.139 58.824 0.315 RESID 156 (M): CB 33.131 33.131 32.625 0.506 RESID 156 (M): H 8.511 8.511 8.565 -0.054 RESID 157 (Q): N 120.125 120.125 121.081 -0.956 RESID 157 (Q): HA 4.214 4.214 4.090 0.124 RESID 157 (Q): C 179.832 179.832 178.252 1.580 RESID 157 (Q): CA 59.096 59.096 58.988 0.108 RESID 157 (Q): CB 28.500 28.500 28.355 0.145 RESID 157 (Q): H 7.428 7.428 8.230 -0.802 RESID 158 (L): N 119.948 119.948 119.861 0.087 RESID 158 (L): HA 4.010 4.010 3.896 0.114 RESID 158 (L): C 178.184 178.184 179.024 -0.840 RESID 158 (L): CA 57.949 57.949 57.898 0.051 RESID 158 (L): CB 42.155 42.155 41.473 0.682 RESID 158 (L): H 8.605 8.605 8.570 0.035 RESID 159 (E): N 121.338 121.338 119.740 1.598 RESID 159 (E): HA 3.649 3.649 3.869 -0.220 RESID 159 (E): C 178.262 178.262 178.964 -0.702 RESID 159 (E): CA 60.368 60.368 59.902 0.466 RESID 159 (E): CB 29.903 29.903 29.288 0.615 RESID 159 (E): H 8.958 8.958 8.396 0.562 RESID 160 (D): N 118.294 118.294 119.750 -1.456 RESID 160 (D): HA 4.345 4.345 4.381 -0.036 RESID 160 (D): C 179.444 179.444 178.611 0.833 RESID 160 (D): CA 57.459 57.459 57.308 0.151 RESID 160 (D): CB 40.550 40.550 40.862 -0.312 RESID 160 (D): H 8.141 8.141 8.066 0.075 RESID 161 (L): N 122.359 122.359 121.355 1.004 RESID 161 (L): HA 4.121 4.121 4.051 0.070 RESID 161 (L): C 180.241 180.241 178.367 1.874 RESID 161 (L): CA 58.595 58.595 58.139 0.456 RESID 161 (L): CB 42.630 42.630 41.983 0.647 RESID 161 (L): H 8.103 8.103 8.072 0.031 RESID 162 (V): N 120.495 120.495 118.352 2.143 RESID 162 (V): HA 3.450 3.450 3.618 -0.168 RESID 162 (V): C 178.671 178.671 177.625 1.046 RESID 162 (V): CA 67.731 67.731 65.653 2.079 RESID 162 (V): CB 31.807 31.807 31.699 0.108 RESID 162 (V): H 8.832 8.832 8.451 0.381 RESID 163 (R): N 119.183 119.183 120.364 -1.181 RESID 163 (R): HA 4.525 4.525 4.432 0.093 RESID 163 (R): C 166.849 166.849 179.337 -12.488 RESID 163 (R): CA 59.766 59.766 59.086 0.680 RESID 163 (R): CB 30.068 30.068 29.948 0.120 RESID 163 (R): H 8.540 8.540 8.488 0.052 RESID 164 (S): N 118.241 118.241 116.245 1.996 RESID 164 (S): HA 4.327 4.327 4.323 0.004 RESID 164 (S): C 175.629 175.629 176.048 -0.419 RESID 164 (S): CA 61.533 61.533 60.981 0.552 RESID 164 (S): CB 62.569 62.569 62.899 -0.330 RESID 164 (S): H 8.370 8.370 8.263 0.107 RESID 165 (L): N 121.488 121.488 118.702 2.786 RESID 165 (L): HA 4.292 4.292 4.292 0.000 RESID 165 (L): C 176.511 176.511 176.976 -0.465 RESID 165 (L): CA 54.762 54.762 55.434 -0.673 RESID 165 (L): CB 43.578 43.578 42.542 1.036 RESID 165 (L): H 7.284 7.284 7.381 -0.097 RESID 166 (G): N 106.004 106.004 104.863 1.141 RESID 166 (G): C 173.663 173.663 173.920 -0.257 RESID 166 (G): CA 44.759 44.759 44.985 -0.226 RESID 166 (G): H 7.894 7.894 7.887 0.007 RESID 167 (H): N 119.094 119.094 118.372 0.722 RESID 167 (H): HA 5.035 5.035 4.865 0.170 RESID 167 (H): C 174.072 174.072 173.589 0.483 RESID 167 (H): CA 55.259 55.259 55.688 -0.429 RESID 167 (H): CB 32.622 32.622 32.555 0.067 RESID 167 (H): H 7.023 7.023 8.001 -0.978 RESID 168 (D): N 118.751 118.751 119.509 -0.758 RESID 168 (D): HA 5.031 5.031 4.956 0.075 RESID 168 (D): C 175.156 175.156 175.383 -0.227 RESID 168 (D): CA 52.554 52.554 52.027 0.527 RESID 168 (D): CB 44.032 44.032 44.330 -0.298 RESID 168 (D): H 8.507 8.507 8.608 -0.101 RESID 169 (I): N 120.694 120.694 120.466 0.228 RESID 169 (I): HA 4.634 4.634 4.488 0.146 RESID 169 (I): C 176.435 176.435 176.072 0.363 RESID 169 (I): CA 58.223 58.223 59.699 -1.476 RESID 169 (I): CB 37.254 37.254 37.660 -0.406 RESID 169 (I): H 8.907 8.907 8.467 0.440 RESID 170 (A): N 131.903 131.903 129.488 2.415 RESID 170 (A): HA 4.232 4.232 4.927 -0.695 RESID 170 (A): C 177.231 177.231 177.111 0.120 RESID 170 (A): CA 52.666 52.666 52.311 0.355 RESID 170 (A): CB 19.713 19.713 20.500 -0.787 RESID 170 (A): H 9.123 9.123 8.845 0.278 RESID 171 (G): N 102.879 102.879 103.742 -0.863 RESID 171 (G): C 170.564 170.564 171.743 -1.179 RESID 171 (G): CA 44.739 44.739 44.920 -0.181 RESID 171 (G): H 7.147 7.147 7.373 -0.226 RESID 172 (T): N 112.386 112.386 113.782 -1.396 RESID 172 (T): HA 5.365 5.365 5.280 0.085 RESID 172 (T): C 173.404 173.404 173.774 -0.370 RESID 172 (T): CA 59.777 59.777 60.170 -0.393 RESID 172 (T): CB 70.548 70.548 70.652 -0.104 RESID 172 (T): H 8.192 8.192 8.291 -0.099 RESID 173 (A): N 124.898 124.898 127.009 -2.111 RESID 173 (A): HA 4.742 4.742 4.800 -0.058 RESID 173 (A): C 174.821 174.821 175.788 -0.967 RESID 173 (A): CA 50.742 50.742 51.760 -1.018 RESID 173 (A): CB 22.414 22.414 21.674 0.740 RESID 173 (A): H 8.978 8.978 8.963 0.015 RESID 174 (A): N 120.742 120.742 124.366 -3.624 RESID 174 (A): HA 4.311 4.311 4.384 -0.073 RESID 174 (A): C 175.031 175.031 176.684 -1.653 RESID 174 (A): CA 51.389 51.389 53.188 -1.799 RESID 174 (A): CB 21.526 21.526 19.329 2.197 RESID 174 (A): H 8.696 8.696 8.668 0.028 RESID 175 (T): N 103.075 103.075 107.158 -4.083 RESID 175 (T): HA 4.440 4.440 4.661 -0.221 RESID 175 (T): C 173.587 173.587 174.565 -0.978 RESID 175 (T): CA 59.317 59.317 58.885 0.432 RESID 175 (T): CB 73.424 73.424 72.045 1.379 RESID 175 (T): H 7.169 7.169 7.162 0.007 RESID 176 (R): N 124.671 124.671 121.842 2.829 RESID 176 (R): HA 3.797 3.797 4.066 -0.269 RESID 176 (R): C 177.830 177.830 177.803 0.027 RESID 176 (R): CA 59.852 59.852 60.585 -0.733 RESID 176 (R): CB 31.614 31.614 30.402 1.212 RESID 176 (R): H 8.790 8.790 8.339 0.451 RESID 177 (T): N 116.553 116.553 115.567 0.986 RESID 177 (T): HA 3.931 3.931 4.211 -0.280 RESID 177 (T): C 176.711 176.711 176.853 -0.142 RESID 177 (T): CA 66.718 66.718 65.954 0.764 RESID 177 (T): CB 68.840 68.840 68.345 0.495 RESID 177 (T): H 8.855 8.855 8.358 0.497 RESID 178 (Q): N 119.534 119.534 120.784 -1.250 RESID 178 (Q): HA 4.184 4.184 4.197 -0.013 RESID 178 (Q): C 179.349 179.349 178.457 0.892 RESID 178 (Q): CA 58.844 58.844 58.967 -0.123 RESID 178 (Q): CB 28.925 28.925 28.586 0.339 RESID 178 (Q): H 7.977 7.977 7.801 0.176 RESID 179 (A): N 124.380 124.380 122.651 1.729 RESID 179 (A): HA 3.844 3.844 4.005 -0.161 RESID 179 (A): C 177.875 177.875 179.800 -1.925 RESID 179 (A): CA 55.636 55.636 55.246 0.390 RESID 179 (A): CB 17.738 17.738 18.046 -0.308 RESID 179 (A): H 8.059 8.059 7.684 0.375 RESID 180 (Q): N 117.680 117.680 117.535 0.145 RESID 180 (Q): HA 3.967 3.967 3.932 0.035 RESID 180 (Q): C 179.868 179.868 179.030 0.838 RESID 180 (Q): CA 58.799 58.799 59.073 -0.274 RESID 180 (Q): CB 27.969 27.969 28.749 -0.780 RESID 180 (Q): H 7.906 7.906 8.367 -0.461 RESID 181 (E): N 119.073 119.073 119.980 -0.907 RESID 181 (E): HA 4.017 4.017 4.143 -0.126 RESID 181 (E): C 179.128 179.128 178.758 0.370 RESID 181 (E): CA 58.951 58.951 58.648 0.303 RESID 181 (E): CB 29.706 29.706 29.656 0.050 RESID 181 (E): H 8.000 8.000 8.007 -0.007 RESID 182 (A): N 121.523 121.523 123.558 -2.035 RESID 182 (A): HA 4.178 4.178 4.038 0.140 RESID 182 (A): C 181.080 181.080 179.186 1.894 RESID 182 (A): CA 55.304 55.304 55.503 -0.199 RESID 182 (A): CB 18.519 18.519 18.600 -0.081 RESID 182 (A): H 8.129 8.129 8.464 -0.335 RESID 183 (V): N 115.121 115.121 117.486 -2.365 RESID 183 (V): HA 4.338 4.338 4.319 0.019 RESID 183 (V): C 176.212 176.212 177.020 -0.808 RESID 183 (V): CA 63.837 63.837 64.228 -0.391 RESID 183 (V): CB 31.623 31.623 31.980 -0.357 RESID 183 (V): H 7.878 7.878 8.156 -0.278 RESID 184 (A): N 120.894 120.894 120.811 0.083 RESID 184 (A): HA 4.192 4.192 4.209 -0.017 RESID 184 (A): C 179.232 179.232 178.379 0.853 RESID 184 (A): CA 53.883 53.883 54.296 -0.413 RESID 184 (A): CB 18.519 18.519 18.753 -0.235 RESID 184 (A): H 7.390 7.390 7.492 -0.102 RESID 185 (K): N 116.551 116.551 117.653 -1.102 RESID 185 (K): HA 4.228 4.228 4.276 -0.048 RESID 185 (K): C 176.737 176.737 177.001 -0.264 RESID 185 (K): CA 57.988 57.988 57.848 0.140 RESID 185 (K): CB 33.779 33.779 33.555 0.224 RESID 185 (K): H 7.263 7.263 7.747 -0.484 RESID 186 (E): N 119.167 119.167 119.775 -0.608 RESID 186 (E): HA 4.298 4.298 4.467 -0.169 RESID 186 (E): C 173.007 173.007 174.073 -1.066 RESID 186 (E): CA 55.551 55.551 55.200 0.351 RESID 186 (E): CB 32.828 32.828 32.755 0.073 RESID 186 (E): H 7.798 7.798 8.279 -0.481 RESID 187 (K): N 126.758 126.758 127.696 -0.938 RESID 187 (K): HA 4.107 4.107 4.335 -0.228 RESID 187 (K): CA 54.033 54.033 53.090 0.943 RESID 187 (K): CB 32.495 32.495 32.346 0.149 RESID 187 (K): H 8.374 8.374 8.537 -0.163 RESID 188 (P): HA 4.513 4.513 4.697 -0.184 RESID 188 (P): C 175.011 175.011 176.313 -1.302 RESID 188 (P): CA 62.047 62.047 62.299 -0.252 RESID 188 (P): CB 32.894 32.894 32.781 0.114 RESID 189 (G): N 106.410 106.410 107.722 -1.312 RESID 189 (G): C 172.966 172.966 173.591 -0.625 RESID 189 (G): CA 44.584 44.584 44.798 -0.214 RESID 189 (G): H 8.805 8.805 8.937 -0.132 RESID 190 (L): N 117.555 117.555 119.818 -2.263 RESID 190 (L): HA 4.451 4.451 4.954 -0.503 RESID 190 (L): C 173.638 173.638 174.029 -0.391 RESID 190 (L): CA 54.929 54.929 54.693 0.236 RESID 190 (L): CB 44.702 44.702 45.591 -0.889 RESID 190 (L): H 7.198 7.198 7.353 -0.155 RESID 191 (V): N 126.262 126.262 122.810 3.452 RESID 191 (V): HA 4.893 4.893 4.864 0.029 RESID 191 (V): C 173.150 173.150 173.460 -0.310 RESID 191 (V): CA 60.780 60.780 60.484 0.296 RESID 191 (V): CB 35.013 35.013 35.451 -0.438 RESID 191 (V): H 8.219 8.219 8.899 -0.680 RESID 192 (L): N 128.115 128.115 126.773 1.342 RESID 192 (L): HA 5.109 5.109 5.492 -0.383 RESID 192 (L): C 175.079 175.079 174.277 0.802 RESID 192 (L): CA 53.229 53.229 52.441 0.788 RESID 192 (L): CB 41.659 41.659 45.672 -4.013 RESID 192 (L): H 8.764 8.764 9.123 -0.359 RESID 193 (A): N 125.628 125.628 126.898 -1.270 RESID 193 (A): HA 5.128 5.128 5.423 -0.295 RESID 193 (A): C 174.921 174.921 175.198 -0.277 RESID 193 (A): CA 51.887 51.887 51.051 0.836 RESID 193 (A): CB 22.181 22.181 22.735 -0.554 RESID 193 (A): H 8.931 8.931 8.430 0.501 RESID 194 (D): N 124.084 124.084 119.825 4.259 RESID 194 (D): HA 5.387 5.387 5.320 0.067 RESID 194 (D): C 173.671 173.671 176.960 -3.289 RESID 194 (D): CA 52.041 52.041 52.133 -0.092 RESID 194 (D): CB 44.040 44.040 44.289 -0.249 RESID 194 (D): H 8.505 8.505 8.109 0.396 RESID 195 (I): N 117.147 117.147 120.007 -2.860 RESID 195 (I): HA 4.068 4.068 4.294 -0.226 RESID 195 (I): C 176.745 176.745 176.658 0.087 RESID 195 (I): CA 65.553 65.553 61.915 3.638 RESID 195 (I): CB 39.109 39.109 38.644 0.465 RESID 195 (I): H 9.353 9.353 8.039 1.314 RESID 196 (Q): N 121.376 121.376 121.539 -0.163 RESID 196 (Q): HA 4.553 4.553 4.474 0.079 RESID 196 (Q): C 174.436 174.436 174.856 -0.420 RESID 196 (Q): CA 56.069 56.069 55.746 0.323 RESID 196 (Q): CB 28.371 28.371 29.674 -1.303 RESID 196 (Q): H 8.454 8.454 8.227 0.227 RESID 197 (L): N 127.637 127.637 124.899 2.738 RESID 197 (L): HA 4.655 4.655 4.597 0.058 RESID 197 (L): C 180.172 180.172 176.669 3.503 RESID 197 (L): CA 54.928 54.928 53.036 1.892 RESID 197 (L): CB 38.236 38.236 44.388 -6.152 RESID 197 (L): H 7.751 7.751 7.968 -0.217 RESID 198 (A): N 119.033 119.033 122.657 -3.624 RESID 198 (A): HA 4.112 4.112 4.176 -0.064 RESID 198 (A): C 178.275 178.275 178.669 -0.394 RESID 198 (A): CA 56.750 56.750 54.719 2.031 RESID 198 (A): CB 20.333 20.333 19.141 1.192 RESID 198 (A): H 7.753 7.753 8.866 -1.113 RESID 199 (D): N 113.794 113.794 117.713 -3.919 RESID 199 (D): HA 4.746 4.746 4.550 0.196 RESID 199 (D): C 177.074 177.074 177.062 0.012 RESID 199 (D): CA 52.247 52.247 54.037 -1.790 RESID 199 (D): CB 40.258 40.258 41.064 -0.806 RESID 199 (D): H 8.590 8.590 8.314 0.276 RESID 200 (G): N 107.706 107.706 107.310 0.396 RESID 200 (G): C 174.375 174.375 174.218 0.157 RESID 200 (G): CA 45.253 45.253 45.242 0.011 RESID 200 (G): H 7.755 7.755 7.784 -0.029 RESID 201 (S): N 115.397 115.397 114.423 0.974 RESID 201 (S): HA 4.333 4.333 4.659 -0.326 RESID 201 (S): C 172.199 172.199 173.744 -1.545 RESID 201 (S): CA 58.962 58.962 57.287 1.675 RESID 201 (S): CB 64.008 64.008 65.123 -1.115 RESID 201 (S): H 7.837 7.837 7.930 -0.093 RESID 202 (S): N 111.618 111.618 117.058 -5.440 RESID 202 (S): HA 5.530 5.530 5.172 0.358 RESID 202 (S): C 177.991 177.991 176.387 1.604 RESID 202 (S): CA 54.380 54.380 57.845 -3.465 RESID 202 (S): CB 64.986 64.986 63.840 1.146 RESID 202 (S): H 8.845 8.845 8.479 0.366 RESID 203 (G): N 118.568 118.568 113.966 4.602 RESID 203 (G): C 176.129 176.129 175.615 0.514 RESID 203 (G): CA 46.211 46.211 47.023 -0.812 RESID 203 (G): H 11.030 11.030 9.052 1.978 RESID 204 (I): N 119.896 119.896 121.210 -1.314 RESID 204 (I): HA 3.749 3.749 3.952 -0.203 RESID 204 (I): C 177.985 177.985 177.495 0.490 RESID 204 (I): CA 66.116 66.116 65.116 1.000 RESID 204 (I): CB 38.216 38.216 37.746 0.470 RESID 204 (I): H 8.056 8.056 8.005 0.051 RESID 205 (D): N 119.187 119.187 120.569 -1.382 RESID 205 (D): HA 4.386 4.386 4.555 -0.169 RESID 205 (D): C 177.677 177.677 178.438 -0.761 RESID 205 (D): CA 57.136 57.136 58.188 -1.052 RESID 205 (D): CB 39.672 39.672 40.271 -0.599 RESID 205 (D): H 6.743 6.743 7.707 -0.964 RESID 206 (A): N 119.203 119.203 123.046 -3.843 RESID 206 (A): HA 4.390 4.390 4.369 0.021 RESID 206 (A): C 179.159 179.159 179.648 -0.489 RESID 206 (A): CA 54.400 54.400 54.918 -0.518 RESID 206 (A): CB 18.530 18.530 18.664 -0.134 RESID 206 (A): H 8.046 8.046 7.564 0.482 RESID 207 (V): N 117.439 117.439 118.619 -1.180 RESID 207 (V): HA 3.448 3.448 3.473 -0.025 RESID 207 (V): C 177.561 177.561 178.219 -0.658 RESID 207 (V): CA 67.581 67.581 66.938 0.643 RESID 207 (V): CB 31.701 31.701 31.643 0.058 RESID 207 (V): H 8.143 8.143 8.099 0.044 RESID 208 (E): N 121.267 121.267 119.565 1.702 RESID 208 (E): HA 3.960 3.960 3.948 0.012 RESID 208 (E): C 180.253 180.253 179.182 1.071 RESID 208 (E): CA 60.142 60.142 59.581 0.561 RESID 208 (E): CB 28.984 28.984 29.271 -0.287 RESID 208 (E): H 8.269 8.269 8.305 -0.036 RESID 209 (D): N 120.452 120.452 119.945 0.507 RESID 209 (D): HA 4.225 4.225 4.371 -0.146 RESID 209 (D): C 179.720 179.720 179.057 0.663 RESID 209 (D): CA 57.255 57.255 57.087 0.168 RESID 209 (D): CB 40.434 40.434 40.375 0.059 RESID 209 (D): H 8.406 8.406 7.883 0.523 RESID 210 (I): N 122.144 122.144 121.191 0.953 RESID 210 (I): HA 3.484 3.484 3.403 0.081 RESID 210 (I): C 177.600 177.600 177.394 0.206 RESID 210 (I): CA 66.071 66.071 65.195 0.876 RESID 210 (I): CB 38.759 38.759 37.801 0.958 RESID 210 (I): H 7.691 7.691 7.476 0.215 RESID 211 (L): N 119.458 119.458 116.301 3.157 RESID 211 (L): HA 4.912 4.912 4.580 0.332 RESID 211 (L): C 174.437 174.437 178.613 -4.176 RESID 211 (L): CA 56.148 56.148 56.083 0.065 RESID 211 (L): CB 41.300 41.300 41.651 -0.351 RESID 211 (L): H 8.921 8.921 8.285 0.636 RESID 212 (G): N 104.269 104.269 104.737 -0.468 RESID 212 (G): C 174.184 174.184 174.507 -0.323 RESID 212 (G): CA 45.883 45.883 45.605 0.278 RESID 212 (G): H 7.728 7.728 7.668 0.060 RESID 213 (Q): N 118.283 118.283 119.023 -0.740 RESID 213 (Q): HA 4.262 4.262 4.265 -0.003 RESID 213 (Q): C 175.443 175.443 175.589 -0.146 RESID 213 (Q): CA 56.735 56.735 56.623 0.112 RESID 213 (Q): CB 31.736 31.736 29.812 1.924 RESID 213 (Q): H 7.829 7.829 7.632 0.197 RESID 214 (F): N 117.348 117.348 116.089 1.259 RESID 214 (F): HA 4.784 4.784 4.803 -0.019 RESID 214 (F): C 172.379 172.379 174.251 -1.872 RESID 214 (F): CA 55.637 55.637 56.090 -0.453 RESID 214 (F): CB 41.110 41.110 40.745 0.365 RESID 214 (F): H 8.333 8.333 7.822 0.511 RESID 215 (D): N 118.416 118.416 120.070 -1.654 RESID 215 (D): HA 4.744 4.744 4.940 -0.196 RESID 215 (D): C 175.595 175.595 174.653 0.942 RESID 215 (D): CA 54.144 54.144 53.367 0.777 RESID 215 (D): CB 41.347 41.347 40.999 0.348 RESID 215 (D): H 8.277 8.277 8.923 -0.646 RESID 216 (V): N 121.240 121.240 120.981 0.259 RESID 216 (V): HA 4.724 4.724 4.179 0.545 RESID 216 (V): CA 57.710 57.710 58.676 -0.966 RESID 216 (V): CB 34.908 34.908 33.900 1.008 RESID 216 (V): H 6.952 6.952 7.713 -0.761 RESID 217 (P): HA 4.573 4.573 4.592 -0.019 RESID 217 (P): C 175.090 175.090 175.310 -0.220 RESID 217 (P): CA 62.826 62.826 62.789 0.037 RESID 217 (P): CB 31.918 31.918 32.389 -0.471 RESID 218 (V): N 120.582 120.582 122.353 -1.771 RESID 218 (V): HA 4.817 4.817 4.670 0.147 RESID 218 (V): C 174.878 174.878 175.120 -0.242 RESID 218 (V): CA 59.860 59.860 61.569 -1.709 RESID 218 (V): CB 35.950 35.950 34.799 1.151 RESID 218 (V): H 8.107 8.107 8.425 -0.318 RESID 219 (I): N 125.822 125.822 124.293 1.529 RESID 219 (I): HA 4.440 4.440 4.641 -0.201 RESID 219 (I): C 175.690 175.690 174.570 1.120 RESID 219 (I): CA 59.507 59.507 59.978 -0.471 RESID 219 (I): CB 40.480 40.480 40.267 0.213 RESID 219 (I): H 8.845 8.845 8.831 0.014 RESID 220 (F): N 126.126 126.126 127.027 -0.901 RESID 220 (F): HA 5.320 5.320 5.176 0.144 RESID 220 (F): C 175.260 175.260 175.151 0.109 RESID 220 (F): CA 58.438 58.438 56.629 1.809 RESID 220 (F): CB 41.983 41.983 40.067 1.916 RESID 220 (F): H 8.103 8.103 9.383 -1.280 RESID 221 (I): N 124.840 124.840 125.750 -0.910 RESID 221 (I): HA 5.361 5.361 5.376 -0.015 RESID 221 (I): C 175.464 175.464 175.666 -0.202 RESID 221 (I): CA 60.751 60.751 60.436 0.315 RESID 221 (I): CB 37.966 37.966 38.763 -0.797 RESID 221 (I): H 8.420 8.420 8.466 -0.046 RESID 222 (T): N 115.843 115.843 121.029 -5.186 RESID 222 (T): HA 5.722 5.722 5.357 0.365 RESID 222 (T): C 172.587 172.587 173.081 -0.494 RESID 222 (T): CA 58.885 58.885 59.493 -0.608 RESID 222 (T): CB 69.908 69.908 71.582 -1.674 RESID 222 (T): H 8.005 8.005 8.987 -0.982 RESID 223 (A): N 131.836 131.836 125.395 6.441 RESID 223 (A): HA 4.498 4.498 4.503 -0.005 RESID 223 (A): C 176.059 176.059 176.390 -0.331 RESID 223 (A): CA 52.033 52.033 51.521 0.512 RESID 223 (A): CB 19.680 19.680 19.468 0.212 RESID 223 (A): H 9.495 9.495 8.699 0.796 RESID 224 (Y): N 119.898 119.898 118.577 1.321 RESID 224 (Y): HA 5.250 5.250 4.864 0.386 RESID 224 (Y): CA 55.300 55.300 54.818 0.482 RESID 224 (Y): CB 38.830 38.830 37.841 0.989 RESID 224 (Y): H 9.707 9.707 7.462 2.245 RESID 225 (P): HA 3.880 3.880 4.264 -0.384 RESID 225 (P): C 177.772 177.772 177.890 -0.118 RESID 225 (P): CA 65.160 65.160 65.241 -0.081 RESID 225 (P): CB 32.014 32.014 31.725 0.289 RESID 226 (E): N 119.771 119.771 114.612 5.159 RESID 226 (E): HA 4.102 4.102 4.067 0.035 RESID 226 (E): C 178.637 178.637 177.259 1.378 RESID 226 (E): CA 59.149 59.149 58.308 0.841 RESID 226 (E): CB 27.440 27.440 28.145 -0.705 RESID 226 (E): H 10.146 10.146 8.741 1.405 RESID 227 (R): N 119.678 119.678 118.811 0.867 RESID 227 (R): HA 4.096 4.096 4.197 -0.101 RESID 227 (R): C 176.804 176.804 178.039 -1.235 RESID 227 (R): CA 58.118 58.118 57.474 0.644 RESID 227 (R): CB 30.062 30.062 30.520 -0.459 RESID 227 (R): H 7.952 7.952 7.534 0.418 RESID 228 (L): N 116.682 116.682 119.046 -2.364 RESID 228 (L): HA 4.133 4.133 4.217 -0.084 RESID 228 (L): C 177.198 177.198 177.821 -0.623 RESID 228 (L): CA 55.209 55.209 55.878 -0.669 RESID 228 (L): CB 43.142 43.142 43.197 -0.055 RESID 228 (L): H 7.633 7.633 7.664 -0.031 RESID 229 (L): N 120.432 120.432 118.719 1.713 RESID 229 (L): HA 4.552 4.552 4.407 0.145 RESID 229 (L): C 176.861 176.861 176.576 0.285 RESID 229 (L): CA 54.065 54.065 54.411 -0.346 RESID 229 (L): CB 41.061 41.061 39.915 1.146 RESID 229 (L): H 7.299 7.299 8.212 -0.913 RESID 230 (T): N 111.061 111.061 111.718 -0.657 RESID 230 (T): HA 4.320 4.320 4.518 -0.198 RESID 230 (T): C 175.564 175.564 175.985 -0.421 RESID 230 (T): CA 61.865 61.865 61.222 0.643 RESID 230 (T): CB 69.888 69.888 69.882 0.006 RESID 230 (T): H 7.474 7.474 7.825 -0.351 RESID 231 (G): N 110.256 110.256 111.382 -1.126 RESID 231 (G): C 174.123 174.123 174.874 -0.751 RESID 231 (G): CA 45.731 45.731 46.393 -0.662 RESID 231 (G): H 8.595 8.595 8.343 0.252 RESID 232 (D): N 118.907 118.907 122.839 -3.932 RESID 232 (D): HA 4.557 4.557 4.506 0.051 RESID 232 (D): C 175.125 175.125 176.909 -1.784 RESID 232 (D): CA 54.330 54.330 54.974 -0.644 RESID 232 (D): CB 40.764 40.764 41.049 -0.285 RESID 232 (D): H 8.237 8.237 8.248 -0.011 RESID 233 (R): N 118.957 118.957 120.623 -1.666 RESID 233 (R): HA 4.665 4.665 4.725 -0.060 RESID 233 (R): CA 53.839 53.839 53.436 0.403 RESID 233 (R): CB 30.931 30.931 28.971 1.960 RESID 233 (R): H 7.531 7.531 7.844 -0.313 RESID 234 (P): HA 4.390 4.390 4.457 -0.067 RESID 234 (P): C 176.481 176.481 176.223 0.258 RESID 234 (P): CA 62.730 62.730 62.851 -0.121 RESID 234 (P): CB 32.092 32.092 32.200 -0.108 RESID 235 (E): N 123.188 123.188 123.195 -0.007 RESID 235 (E): HA 4.220 4.220 4.491 -0.271 RESID 235 (E): CA 55.405 55.405 52.709 2.696 RESID 235 (E): CB 28.910 28.910 30.664 -1.754 RESID 235 (E): H 8.640 8.640 8.320 0.320 RESID 236 (P): HA 4.573 4.573 4.425 0.148 RESID 236 (P): C 176.313 176.313 176.304 0.009 RESID 236 (P): CA 62.515 62.515 63.040 -0.525 RESID 236 (P): CB 31.870 31.870 32.195 -0.325 RESID 237 (T): N 118.410 118.410 116.989 1.421 RESID 237 (T): HA 3.808 3.808 4.041 -0.233 RESID 237 (T): C 174.155 174.155 174.401 -0.246 RESID 237 (T): CA 65.241 65.241 64.916 0.325 RESID 237 (T): CB 69.379 69.379 69.043 0.336 RESID 237 (T): H 8.094 8.094 8.622 -0.528 RESID 238 (Y): N 118.020 118.020 119.391 -1.371 RESID 238 (Y): HA 4.978 4.978 4.773 0.205 RESID 238 (Y): C 173.745 173.745 173.394 0.351 RESID 238 (Y): CA 56.602 56.602 57.364 -0.762 RESID 238 (Y): CB 41.128 41.128 39.783 1.345 RESID 238 (Y): H 8.397 8.397 8.283 0.114 RESID 239 (L): N 127.038 127.038 126.153 0.885 RESID 239 (L): HA 5.220 5.220 5.589 -0.369 RESID 239 (L): C 174.452 174.452 175.312 -0.860 RESID 239 (L): CA 54.395 54.395 53.903 0.492 RESID 239 (L): CB 45.258 45.258 44.845 0.413 RESID 239 (L): H 8.665 8.665 8.590 0.075 RESID 240 (V): N 129.938 129.938 127.545 2.393 RESID 240 (V): HA 4.335 4.335 4.530 -0.195 RESID 240 (V): C 174.425 174.425 174.577 -0.152 RESID 240 (V): CA 61.176 61.176 61.003 0.173 RESID 240 (V): CB 34.295 34.295 35.397 -1.102 RESID 240 (V): H 9.692 9.692 9.308 0.384 RESID 241 (T): N 116.880 116.880 117.092 -0.212 RESID 241 (T): HA 5.040 5.040 5.458 -0.418 RESID 241 (T): C 175.085 175.085 174.396 0.689 RESID 241 (T): CA 60.680 60.680 59.437 1.243 RESID 241 (T): CB 69.481 69.481 70.766 -1.285 RESID 241 (T): H 8.116 8.116 8.366 -0.250 RESID 242 (K): N 120.868 120.868 124.194 -3.326 RESID 242 (K): HA 4.419 4.419 4.693 -0.274 RESID 242 (K): CA 53.910 53.910 55.407 -1.496 RESID 242 (K): CB 34.800 34.800 32.166 2.634 RESID 242 (K): H 7.388 7.388 8.006 -0.618 RESID 243 (P): HA 4.435 4.435 4.317 0.118 RESID 243 (P): C 175.886 175.886 175.571 0.315 RESID 243 (P): CA 62.162 62.162 62.442 -0.280 RESID 243 (P): CB 34.322 34.322 32.146 2.176 RESID 244 (F): N 118.983 118.983 121.077 -2.094 RESID 244 (F): HA 5.286 5.286 4.832 0.454 RESID 244 (F): C 175.356 175.356 175.542 -0.186 RESID 244 (F): CA 54.426 54.426 56.242 -1.816 RESID 244 (F): CB 41.931 41.931 40.653 1.278 RESID 244 (F): H 7.917 7.917 7.452 0.465 RESID 245 (Q): N 119.327 119.327 120.907 -1.580 RESID 245 (Q): HA 4.720 4.720 4.542 0.178 RESID 245 (Q): C 177.795 177.795 176.752 1.043 RESID 245 (Q): CA 53.735 53.735 54.639 -0.904 RESID 245 (Q): CB 30.130 30.130 30.132 -0.002 RESID 245 (Q): H 8.875 8.875 8.634 0.241 RESID 246 (E): N 125.553 125.553 125.086 0.467 RESID 246 (E): HA 3.825 3.825 4.046 -0.221 RESID 246 (E): C 178.576 178.576 178.326 0.250 RESID 246 (E): CA 61.236 61.236 60.180 1.056 RESID 246 (E): CB 29.500 29.500 29.435 0.065 RESID 246 (E): H 9.501 9.501 9.219 0.282 RESID 247 (S): N 113.406 113.406 114.715 -1.309 RESID 247 (S): HA 4.050 4.050 4.317 -0.267 RESID 247 (S): C 176.709 176.709 176.635 0.074 RESID 247 (S): CA 61.710 61.710 61.470 0.240 RESID 247 (S): CB 61.442 61.442 62.714 -1.272 RESID 247 (S): H 8.873 8.873 8.261 0.612 RESID 248 (T): N 119.319 119.319 119.554 -0.235 RESID 248 (T): HA 4.090 4.090 4.089 0.001 RESID 248 (T): C 177.370 177.370 176.462 0.908 RESID 248 (T): CA 65.590 65.590 66.594 -1.004 RESID 248 (T): CB 68.582 68.582 68.455 0.127 RESID 248 (T): H 7.352 7.352 8.054 -0.702 RESID 249 (V): N 123.167 123.167 122.167 1.000 RESID 249 (V): HA 3.266 3.266 3.538 -0.272 RESID 249 (V): C 176.866 176.866 177.374 -0.508 RESID 249 (V): CA 67.641 67.641 67.338 0.303 RESID 249 (V): CB 31.290 31.290 31.229 0.061 RESID 249 (V): H 7.469 7.469 8.101 -0.632 RESID 250 (R): N 118.374 118.374 119.099 -0.725 RESID 250 (R): HA 3.759 3.759 3.892 -0.133 RESID 250 (R): C 178.607 178.607 178.968 -0.361 RESID 250 (R): CA 61.175 61.175 59.936 1.239 RESID 250 (R): CB 30.753 30.753 29.891 0.862 RESID 250 (R): H 8.446 8.446 8.237 0.209 RESID 251 (T): N 114.355 114.355 116.530 -2.175 RESID 251 (T): HA 3.950 3.950 3.980 -0.030 RESID 251 (T): C 176.339 176.339 176.644 -0.305 RESID 251 (T): CA 66.234 66.234 67.025 -0.791 RESID 251 (T): CB 68.930 68.930 68.396 0.534 RESID 251 (T): H 8.340 8.340 8.542 -0.202 RESID 252 (T): N 119.251 119.251 119.252 -0.001 RESID 252 (T): HA 3.940 3.940 3.921 0.019 RESID 252 (T): C 175.333 175.333 176.385 -1.052 RESID 252 (T): CA 67.744 67.744 66.839 0.905 RESID 252 (T): CB 67.891 67.891 68.657 -0.766 RESID 252 (T): H 7.935 7.935 7.947 -0.012 RESID 253 (I): N 121.428 121.428 121.842 -0.414 RESID 253 (I): HA 3.211 3.211 3.479 -0.269 RESID 253 (I): C 176.478 176.478 177.481 -1.003 RESID 253 (I): CA 66.695 66.695 65.273 1.422 RESID 253 (I): CB 37.696 37.696 37.484 0.212 RESID 253 (I): H 8.262 8.262 8.370 -0.108 RESID 254 (S): N 112.268 112.268 114.428 -2.160 RESID 254 (S): HA 4.004 4.004 4.212 -0.208 RESID 254 (S): C 176.881 176.881 176.385 0.496 RESID 254 (S): CA 62.729 62.729 61.449 1.280 RESID 254 (S): CB 62.224 62.224 62.995 -0.770 RESID 254 (S): H 7.541 7.541 7.730 -0.189 RESID 255 (Q): N 120.823 120.823 120.385 0.438 RESID 255 (Q): HA 4.032 4.032 4.251 -0.219 RESID 255 (Q): C 177.840 177.840 178.466 -0.626 RESID 255 (Q): CA 58.907 58.907 57.865 1.042 RESID 255 (Q): CB 28.839 28.839 28.793 0.046 RESID 255 (Q): H 8.006 8.006 7.648 0.358 RESID 256 (A): N 121.072 121.072 122.178 -1.106 RESID 256 (A): HA 3.977 3.977 3.882 0.095 RESID 256 (A): C 179.612 179.612 178.095 1.517 RESID 256 (A): CA 54.335 54.335 54.263 0.072 RESID 256 (A): CB 18.375 18.375 18.199 0.176 RESID 256 (A): H 8.134 8.134 7.955 0.179 RESID 257 (L): N 113.604 113.604 115.485 -1.881 RESID 257 (L): HA 4.238 4.238 4.291 -0.053 RESID 257 (L): C 177.969 177.969 177.100 0.869 RESID 257 (L): CA 55.244 55.244 54.761 0.483 RESID 257 (L): CB 41.765 41.765 41.831 -0.066 RESID 257 (L): H 7.543 7.543 7.465 0.078 RESID 258 (F): N 120.976 120.976 120.283 0.693 RESID 258 (F): HA 4.353 4.353 4.358 -0.005 RESID 258 (F): C 176.674 176.674 175.331 1.343 RESID 258 (F): CA 59.971 59.971 59.721 0.251 RESID 258 (F): CB 39.406 39.406 40.857 -1.451 RESID 258 (F): H 7.811 7.811 7.692 0.119 RESID 259 (F): N 118.973 118.973 121.066 -2.093 RESID 259 (F): HA 4.447 4.447 4.690 -0.243 RESID 259 (F): C 175.922 175.922 174.110 1.812 RESID 259 (F): CA 58.741 58.741 56.373 2.368 RESID 259 (F): CB 39.051 39.051 39.473 -0.422 RESID 259 (F): H 8.063 8.063 7.644 0.419 RESID 260 (Q): N 120.280 120.280 127.507 -7.227 RESID 260 (Q): HA 4.200 4.200 4.350 -0.150 RESID 260 (Q): C 175.597 175.597 174.962 0.635 RESID 260 (Q): CA 56.408 56.408 54.674 1.734 RESID 260 (Q): CB 29.460 29.460 28.529 0.931 RESID 260 (Q): H 7.779 7.779 8.324 -0.545 RESID 261 (N): N 118.743 118.743 120.355 -1.612 RESID 261 (N): HA 4.710 4.710 4.319 0.391 RESID 261 (N): C 174.821 174.821 175.436 -0.615 RESID 261 (N): CA 53.285 53.285 54.227 -0.942 RESID 261 (N): CB 39.375 39.375 39.038 0.337 RESID 261 (N): H 8.145 8.145 8.264 -0.119 RESID 262 (S): N 117.080 117.080 115.324 1.756 RESID 262 (S): HA 4.700 4.700 4.831 -0.131 RESID 262 (S): CA 56.504 56.504 55.462 1.042 RESID 262 (S): CB 63.352 63.352 63.633 -0.281 RESID 262 (S): H 8.115 8.115 8.112 0.003 RESID 263 (P): HA 4.486 4.486 4.721 -0.235 RESID 263 (P): C 177.114 177.114 177.164 -0.050 RESID 263 (P): CA 63.435 63.435 62.394 1.041 RESID 263 (P): CB 32.326 32.326 32.215 0.111 RESID 264 (T): N 113.992 113.992 114.190 -0.198 RESID 264 (T): HA 4.308 4.308 4.174 0.134 RESID 264 (T): C 174.137 174.137 175.016 -0.879 RESID 264 (T): CA 61.855 61.855 62.255 -0.400 RESID 264 (T): CB 69.866 69.866 68.898 0.968 RESID 264 (T): H 8.133 8.133 8.272 -0.139 RESID 265 (A): N 127.501 127.501 128.782 -1.281 RESID 265 (A): HA 4.411 4.411 4.337 0.074 RESID 265 (A): C 176.579 176.579 176.548 0.031 RESID 265 (A): CA 52.571 52.571 52.525 0.046 RESID 265 (A): CB 19.452 19.452 19.191 0.261 RESID 265 (A): H 8.221 8.221 8.425 -0.204 N HA C CA CB H RESID 140 (M): 2.095 0.145 0.167 0.604 2.693 0.037 RESID 141 (G): -0.003 ----- -0.298 0.791 ----- 0.083 RESID 142 (S): -2.539 0.070 0.242 0.600 1.740 -0.205 RESID 143 (T): 2.262 0.197 -2.914 -0.707 0.152 2.451 RESID 144 (N): -4.193 0.422 1.049 -1.483 0.017 -0.015 RESID 145 (V): 3.313 -0.296 0.382 1.680 0.577 0.233 RESID 146 (L): 0.892 0.053 -1.236 -0.198 1.165 -0.190 RESID 147 (I): -1.051 0.263 -0.453 0.226 2.270 -0.862 RESID 148 (I): -0.134 0.033 -0.302 -0.643 0.454 0.310 RESID 149 (E): -1.643 -0.459 -1.150 2.213 -2.233 0.056 RESID 150 (D): -1.978 0.192 -1.213 -1.340 0.430 0.138 RESID 151 (E): 6.998 0.191 ----- 0.793 -0.424 2.424 RESID 152 (P): ----- 0.169 0.501 -0.279 0.752 ----- RESID 153 (L): -1.551 0.084 1.034 0.222 0.609 0.913 RESID 154 (I): -1.126 0.288 -0.322 -1.888 -0.716 -0.852 RESID 155 (S): -1.054 -0.314 0.218 0.302 -0.471 0.328 RESID 156 (M): -2.078 -0.285 -0.553 0.315 0.506 -0.054 RESID 157 (Q): -0.956 0.124 1.580 0.108 0.145 -0.802 RESID 158 (L): 0.087 0.114 -0.840 0.051 0.682 0.035 RESID 159 (E): 1.598 -0.220 -0.702 0.466 0.615 0.562 RESID 160 (D): -1.456 -0.036 0.833 0.151 -0.312 0.075 RESID 161 (L): 1.004 0.070 1.874 0.456 0.647 0.031 RESID 162 (V): 2.143 -0.168 1.046 2.079 0.108 0.381 RESID 163 (R): -1.181 0.093 -12.488 0.680 0.120 0.052 RESID 164 (S): 1.996 0.004 -0.419 0.552 -0.330 0.107 RESID 165 (L): 2.786 0.000 -0.465 -0.673 1.036 -0.097 RESID 166 (G): 1.141 ----- -0.257 -0.226 ----- 0.007 RESID 167 (H): 0.722 0.170 0.483 -0.429 0.067 -0.978 RESID 168 (D): -0.758 0.075 -0.227 0.527 -0.298 -0.101 RESID 169 (I): 0.228 0.146 0.363 -1.476 -0.406 0.440 RESID 170 (A): 2.415 -0.695 0.120 0.355 -0.787 0.278 RESID 171 (G): -0.863 ----- -1.179 -0.181 ----- -0.226 RESID 172 (T): -1.396 0.085 -0.370 -0.393 -0.104 -0.099 RESID 173 (A): -2.111 -0.058 -0.967 -1.018 0.740 0.015 RESID 174 (A): -3.624 -0.073 -1.653 -1.799 2.197 0.028 RESID 175 (T): -4.083 -0.221 -0.978 0.432 1.379 0.007 RESID 176 (R): 2.829 -0.269 0.027 -0.733 1.212 0.451 RESID 177 (T): 0.986 -0.280 -0.142 0.764 0.495 0.497 RESID 178 (Q): -1.250 -0.013 0.892 -0.123 0.339 0.176 RESID 179 (A): 1.729 -0.161 -1.925 0.390 -0.308 0.375 RESID 180 (Q): 0.145 0.035 0.838 -0.274 -0.780 -0.461 RESID 181 (E): -0.907 -0.126 0.370 0.303 0.050 -0.007 RESID 182 (A): -2.035 0.140 1.894 -0.199 -0.081 -0.335 RESID 183 (V): -2.365 0.019 -0.808 -0.391 -0.357 -0.278 RESID 184 (A): 0.083 -0.017 0.853 -0.413 -0.235 -0.102 RESID 185 (K): -1.102 -0.048 -0.264 0.140 0.224 -0.484 RESID 186 (E): -0.608 -0.169 -1.066 0.351 0.073 -0.481 RESID 187 (K): -0.938 -0.228 ----- 0.943 0.149 -0.163 RESID 188 (P): ----- -0.184 -1.302 -0.252 0.114 ----- RESID 189 (G): -1.312 ----- -0.625 -0.214 ----- -0.132 RESID 190 (L): -2.263 -0.503 -0.391 0.236 -0.889 -0.155 RESID 191 (V): 3.452 0.029 -0.310 0.296 -0.438 -0.680 RESID 192 (L): 1.342 -0.383 0.802 0.788 -4.013 -0.359 RESID 193 (A): -1.270 -0.295 -0.277 0.836 -0.554 0.501 RESID 194 (D): 4.259 0.067 -3.289 -0.092 -0.249 0.396 RESID 195 (I): -2.860 -0.226 0.087 3.638 0.465 1.314 RESID 196 (Q): -0.163 0.079 -0.420 0.323 -1.303 0.227 RESID 197 (L): 2.738 0.058 3.503 1.892 -6.152 -0.217 RESID 198 (A): -3.624 -0.064 -0.394 2.031 1.192 -1.113 RESID 199 (D): -3.919 0.196 0.012 -1.790 -0.806 0.276 RESID 200 (G): 0.396 ----- 0.157 0.011 ----- -0.029 RESID 201 (S): 0.974 -0.326 -1.545 1.675 -1.115 -0.093 RESID 202 (S): -5.440 0.358 1.604 -3.465 1.146 0.366 RESID 203 (G): 4.602 ----- 0.514 -0.812 ----- 1.978 RESID 204 (I): -1.314 -0.203 0.490 1.000 0.470 0.051 RESID 205 (D): -1.382 -0.169 -0.761 -1.052 -0.599 -0.964 RESID 206 (A): -3.843 0.021 -0.489 -0.518 -0.134 0.482 RESID 207 (V): -1.180 -0.025 -0.658 0.643 0.058 0.044 RESID 208 (E): 1.702 0.012 1.071 0.561 -0.287 -0.036 RESID 209 (D): 0.507 -0.146 0.663 0.168 0.059 0.523 RESID 210 (I): 0.953 0.081 0.206 0.876 0.958 0.215 RESID 211 (L): 3.157 0.332 -4.176 0.065 -0.351 0.636 RESID 212 (G): -0.468 ----- -0.323 0.278 ----- 0.060 RESID 213 (Q): -0.740 -0.003 -0.146 0.112 1.924 0.197 RESID 214 (F): 1.259 -0.019 -1.872 -0.453 0.365 0.511 RESID 215 (D): -1.654 -0.196 0.942 0.777 0.348 -0.646 RESID 216 (V): 0.259 0.545 ----- -0.966 1.008 -0.761 RESID 217 (P): ----- -0.019 -0.220 0.037 -0.471 ----- RESID 218 (V): -1.771 0.147 -0.242 -1.709 1.151 -0.318 RESID 219 (I): 1.529 -0.201 1.120 -0.471 0.213 0.014 RESID 220 (F): -0.901 0.144 0.109 1.809 1.916 -1.280 RESID 221 (I): -0.910 -0.015 -0.202 0.315 -0.797 -0.046 RESID 222 (T): -5.186 0.365 -0.494 -0.608 -1.674 -0.982 RESID 223 (A): 6.441 -0.005 -0.331 0.512 0.212 0.796 RESID 224 (Y): 1.321 0.386 ----- 0.482 0.989 2.245 RESID 225 (P): ----- -0.384 -0.118 -0.081 0.289 ----- RESID 226 (E): 5.159 0.035 1.378 0.841 -0.705 1.405 RESID 227 (R): 0.867 -0.101 -1.235 0.644 -0.459 0.418 RESID 228 (L): -2.364 -0.084 -0.623 -0.669 -0.055 -0.031 RESID 229 (L): 1.713 0.145 0.285 -0.346 1.146 -0.913 RESID 230 (T): -0.657 -0.198 -0.421 0.643 0.006 -0.351 RESID 231 (G): -1.126 ----- -0.751 -0.662 ----- 0.252 RESID 232 (D): -3.932 0.051 -1.784 -0.644 -0.285 -0.011 RESID 233 (R): -1.666 -0.060 ----- 0.403 1.960 -0.313 RESID 234 (P): ----- -0.067 0.258 -0.121 -0.108 ----- RESID 235 (E): -0.007 -0.271 ----- 2.696 -1.754 0.320 RESID 236 (P): ----- 0.148 0.009 -0.525 -0.325 ----- RESID 237 (T): 1.421 -0.233 -0.246 0.325 0.336 -0.528 RESID 238 (Y): -1.371 0.205 0.351 -0.762 1.345 0.114 RESID 239 (L): 0.885 -0.369 -0.860 0.492 0.413 0.075 RESID 240 (V): 2.393 -0.195 -0.152 0.173 -1.102 0.384 RESID 241 (T): -0.212 -0.418 0.689 1.243 -1.285 -0.250 RESID 242 (K): -3.326 -0.274 ----- -1.496 2.634 -0.618 RESID 243 (P): ----- 0.118 0.315 -0.280 2.176 ----- RESID 244 (F): -2.094 0.454 -0.186 -1.816 1.278 0.465 RESID 245 (Q): -1.580 0.178 1.043 -0.904 -0.002 0.241 RESID 246 (E): 0.467 -0.221 0.250 1.056 0.065 0.282 RESID 247 (S): -1.309 -0.267 0.074 0.240 -1.272 0.612 RESID 248 (T): -0.235 0.001 0.908 -1.004 0.127 -0.702 RESID 249 (V): 1.000 -0.272 -0.508 0.303 0.061 -0.632 RESID 250 (R): -0.725 -0.133 -0.361 1.239 0.862 0.209 RESID 251 (T): -2.175 -0.030 -0.305 -0.791 0.534 -0.202 RESID 252 (T): -0.001 0.019 -1.052 0.905 -0.766 -0.012 RESID 253 (I): -0.414 -0.269 -1.003 1.422 0.212 -0.108 RESID 254 (S): -2.160 -0.208 0.496 1.280 -0.770 -0.189 RESID 255 (Q): 0.438 -0.219 -0.626 1.042 0.046 0.358 RESID 256 (A): -1.106 0.095 1.517 0.072 0.176 0.179 RESID 257 (L): -1.881 -0.053 0.869 0.483 -0.066 0.078 RESID 258 (F): 0.693 -0.005 1.343 0.251 -1.451 0.119 RESID 259 (F): -2.093 -0.243 1.812 2.368 -0.422 0.419 RESID 260 (Q): -7.227 -0.150 0.635 1.734 0.931 -0.545 RESID 261 (N): -1.612 0.391 -0.615 -0.942 0.337 -0.119 RESID 262 (S): 1.756 -0.131 ----- 1.042 -0.281 0.003 RESID 263 (P): ----- -0.235 -0.050 1.041 0.111 ----- RESID 264 (T): -0.198 0.134 -0.879 -0.400 0.968 -0.139 RESID 265 (A): -1.281 0.074 0.031 0.046 0.261 -0.204 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 118 Average Difference: 0.312 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 135 Average Difference: 0.004 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 119 Average Difference: 0.207 +/- 1.535 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 127 Average Difference: -0.152 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 119 Average Difference: -0.103 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 118 Average Difference: -0.057 +/- 0.618 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.588 -0.216 RESID 139 (A): C 177.850 177.850 177.993 -0.143 RESID 139 (A): CA 52.408 52.408 51.964 0.444 RESID 139 (A): CB 19.579 19.579 19.689 -0.111 RESID 140 (M): N 120.049 120.049 119.127 0.922 RESID 140 (M): HA 4.421 4.421 4.200 0.221 RESID 140 (M): C 176.756 176.756 175.749 1.007 RESID 140 (M): CA 56.070 56.070 55.423 0.647 RESID 140 (M): CB 32.650 32.650 30.753 1.897 RESID 140 (M): H 8.572 8.572 8.615 -0.043 RESID 141 (G): N 111.347 111.347 106.839 4.508 RESID 141 (G): C 173.854 173.854 173.428 0.426 RESID 141 (G): CA 45.331 45.331 44.461 0.870 RESID 141 (G): H 8.515 8.515 8.294 0.221 RESID 142 (S): N 116.088 116.088 115.317 0.771 RESID 142 (S): HA 4.741 4.741 4.608 0.133 RESID 142 (S): C 174.411 174.411 175.193 -0.782 RESID 142 (S): CA 58.188 58.188 57.840 0.348 RESID 142 (S): CB 64.751 64.751 63.844 0.907 RESID 142 (S): H 7.980 7.980 8.327 -0.347 RESID 143 (T): N 123.817 123.817 120.309 3.508 RESID 143 (T): HA 4.594 4.594 4.354 0.240 RESID 143 (T): C 171.685 171.685 174.212 -2.527 RESID 143 (T): CA 61.526 61.526 62.133 -0.606 RESID 143 (T): CB 69.918 69.918 68.772 1.146 RESID 143 (T): H 10.544 10.544 8.703 1.841 RESID 144 (N): N 121.522 121.522 126.614 -5.092 RESID 144 (N): HA 5.129 5.129 4.810 0.319 RESID 144 (N): C 174.936 174.936 173.777 1.159 RESID 144 (N): CA 51.150 51.150 52.924 -1.774 RESID 144 (N): CB 38.750 38.750 38.696 0.054 RESID 144 (N): H 8.838 8.838 8.552 0.286 RESID 145 (V): N 124.198 124.198 120.700 3.498 RESID 145 (V): HA 4.600 4.600 4.901 -0.301 RESID 145 (V): C 175.930 175.930 175.575 0.355 RESID 145 (V): CA 62.186 62.186 60.397 1.789 RESID 145 (V): CB 34.662 34.662 34.545 0.117 RESID 145 (V): H 9.008 9.008 8.631 0.377 RESID 146 (L): N 131.305 131.305 130.288 1.017 RESID 146 (L): HA 4.951 4.951 4.993 -0.042 RESID 146 (L): C 173.573 173.573 174.842 -1.269 RESID 146 (L): CA 53.505 53.505 53.665 -0.160 RESID 146 (L): CB 44.500 44.500 43.507 0.993 RESID 146 (L): H 8.785 8.785 8.523 0.262 RESID 147 (I): N 127.623 127.623 128.723 -1.100 RESID 147 (I): HA 4.497 4.497 4.258 0.239 RESID 147 (I): C 174.228 174.228 174.655 -0.427 RESID 147 (I): CA 61.109 61.109 60.702 0.407 RESID 147 (I): CB 40.243 40.243 38.359 1.884 RESID 147 (I): H 8.198 8.198 9.008 -0.810 RESID 148 (I): N 128.919 128.919 129.348 -0.429 RESID 148 (I): HA 4.957 4.957 4.945 0.012 RESID 148 (I): C 174.672 174.672 175.080 -0.408 RESID 148 (I): CA 59.822 59.822 60.532 -0.710 RESID 148 (I): CB 38.309 38.309 37.947 0.362 RESID 148 (I): H 9.375 9.375 8.962 0.413 RESID 149 (E): N 126.260 126.260 128.029 -1.769 RESID 149 (E): HA 4.196 4.196 4.668 -0.472 RESID 149 (E): C 173.474 173.474 174.554 -1.080 RESID 149 (E): CA 57.720 57.720 55.512 2.208 RESID 149 (E): CB 30.857 30.857 33.123 -2.266 RESID 149 (E): H 8.396 8.396 8.502 -0.106 RESID 150 (D): N 124.627 124.627 126.682 -2.055 RESID 150 (D): HA 4.698 4.698 4.522 0.176 RESID 150 (D): C 175.705 175.705 176.985 -1.280 RESID 150 (D): CA 54.449 54.449 55.750 -1.301 RESID 150 (D): CB 42.112 42.112 41.801 0.311 RESID 150 (D): H 8.983 8.983 8.812 0.171 RESID 151 (E): N 127.248 127.248 120.374 6.874 RESID 151 (E): HA 4.805 4.805 4.588 0.217 RESID 151 (E): CA 54.820 54.820 54.262 0.558 RESID 151 (E): CB 29.553 29.553 29.922 -0.369 RESID 151 (E): H 10.377 10.377 8.276 2.101 RESID 152 (P): HA 4.438 4.438 4.256 0.182 RESID 152 (P): C 178.672 178.672 178.230 0.442 RESID 152 (P): CA 65.091 65.091 65.476 -0.385 RESID 152 (P): CB 32.596 32.596 31.816 0.780 RESID 153 (L): N 116.564 116.564 116.599 -0.035 RESID 153 (L): HA 4.163 4.163 4.038 0.125 RESID 153 (L): C 180.216 180.216 179.036 1.180 RESID 153 (L): CA 58.354 58.354 57.934 0.420 RESID 153 (L): CB 41.717 41.717 41.275 0.442 RESID 153 (L): H 8.896 8.896 8.084 0.812 RESID 154 (I): N 117.753 117.753 118.656 -0.903 RESID 154 (I): HA 4.078 4.078 3.846 0.232 RESID 154 (I): C 177.900 177.900 178.049 -0.149 RESID 154 (I): CA 62.874 62.874 64.732 -1.858 RESID 154 (I): CB 36.800 36.800 37.506 -0.706 RESID 154 (I): H 7.110 7.110 7.424 -0.314 RESID 155 (S): N 115.948 115.948 117.373 -1.425 RESID 155 (S): HA 3.817 3.817 4.127 -0.310 RESID 155 (S): C 176.890 176.890 176.589 0.301 RESID 155 (S): CA 62.662 62.662 62.215 0.447 RESID 155 (S): CB 62.218 62.218 62.562 -0.344 RESID 155 (S): H 8.648 8.648 8.473 0.175 RESID 156 (M): N 118.403 118.403 120.483 -2.080 RESID 156 (M): HA 4.218 4.218 4.370 -0.152 RESID 156 (M): C 177.999 177.999 178.125 -0.126 RESID 156 (M): CA 59.139 59.139 59.158 -0.020 RESID 156 (M): CB 33.131 33.131 32.281 0.850 RESID 156 (M): H 8.511 8.511 8.483 0.028 RESID 157 (Q): N 120.125 120.125 120.895 -0.770 RESID 157 (Q): HA 4.214 4.214 4.082 0.132 RESID 157 (Q): C 179.832 179.832 178.499 1.333 RESID 157 (Q): CA 59.096 59.096 59.225 -0.129 RESID 157 (Q): CB 28.500 28.500 28.607 -0.107 RESID 157 (Q): H 7.428 7.428 7.820 -0.392 RESID 158 (L): N 119.948 119.948 119.534 0.414 RESID 158 (L): HA 4.010 4.010 3.818 0.192 RESID 158 (L): C 178.184 178.184 178.912 -0.728 RESID 158 (L): CA 57.949 57.949 57.871 0.078 RESID 158 (L): CB 42.155 42.155 41.567 0.588 RESID 158 (L): H 8.605 8.605 8.587 0.018 RESID 159 (E): N 121.338 121.338 119.721 1.617 RESID 159 (E): HA 3.649 3.649 3.845 -0.196 RESID 159 (E): C 178.262 178.262 178.729 -0.467 RESID 159 (E): CA 60.368 60.368 59.955 0.413 RESID 159 (E): CB 29.903 29.903 29.368 0.535 RESID 159 (E): H 8.958 8.958 8.387 0.571 RESID 160 (D): N 118.294 118.294 120.146 -1.852 RESID 160 (D): HA 4.345 4.345 4.395 -0.050 RESID 160 (D): C 179.444 179.444 178.637 0.807 RESID 160 (D): CA 57.459 57.459 57.097 0.362 RESID 160 (D): CB 40.550 40.550 40.880 -0.330 RESID 160 (D): H 8.141 8.141 8.140 0.001 RESID 161 (L): N 122.359 122.359 120.874 1.485 RESID 161 (L): HA 4.121 4.121 4.004 0.117 RESID 161 (L): C 180.241 180.241 179.287 0.954 RESID 161 (L): CA 58.595 58.595 57.944 0.651 RESID 161 (L): CB 42.630 42.630 42.136 0.494 RESID 161 (L): H 8.103 8.103 8.415 -0.312 RESID 162 (V): N 120.495 120.495 118.707 1.788 RESID 162 (V): HA 3.450 3.450 3.748 -0.298 RESID 162 (V): C 178.671 178.671 176.916 1.755 RESID 162 (V): CA 67.731 67.731 65.396 2.335 RESID 162 (V): CB 31.807 31.807 31.780 0.027 RESID 162 (V): H 8.832 8.832 8.508 0.324 RESID 163 (R): N 119.183 119.183 120.369 -1.186 RESID 163 (R): HA 4.525 4.525 4.414 0.111 RESID 163 (R): C 166.849 166.849 178.897 -12.048 RESID 163 (R): CA 59.766 59.766 59.200 0.566 RESID 163 (R): CB 30.068 30.068 30.050 0.018 RESID 163 (R): H 8.540 8.540 8.377 0.163 RESID 164 (S): N 118.241 118.241 115.582 2.659 RESID 164 (S): HA 4.327 4.327 4.269 0.058 RESID 164 (S): C 175.629 175.629 175.784 -0.155 RESID 164 (S): CA 61.533 61.533 60.868 0.665 RESID 164 (S): CB 62.569 62.569 62.834 -0.265 RESID 164 (S): H 8.370 8.370 8.165 0.205 RESID 165 (L): N 121.488 121.488 120.332 1.156 RESID 165 (L): HA 4.292 4.292 4.271 0.021 RESID 165 (L): C 176.511 176.511 176.943 -0.432 RESID 165 (L): CA 54.762 54.762 54.795 -0.033 RESID 165 (L): CB 43.578 43.578 41.851 1.727 RESID 165 (L): H 7.284 7.284 7.089 0.195 RESID 166 (G): N 106.004 106.004 105.508 0.496 RESID 166 (G): C 173.663 173.663 173.997 -0.334 RESID 166 (G): CA 44.759 44.759 45.286 -0.527 RESID 166 (G): H 7.894 7.894 7.860 0.034 RESID 167 (H): N 119.094 119.094 118.060 1.034 RESID 167 (H): HA 5.035 5.035 5.046 -0.011 RESID 167 (H): C 174.072 174.072 174.053 0.019 RESID 167 (H): CA 55.259 55.259 55.388 -0.129 RESID 167 (H): CB 32.622 32.622 31.805 0.817 RESID 167 (H): H 7.023 7.023 7.611 -0.588 RESID 168 (D): N 118.751 118.751 119.275 -0.524 RESID 168 (D): HA 5.031 5.031 4.958 0.073 RESID 168 (D): C 175.156 175.156 175.363 -0.207 RESID 168 (D): CA 52.554 52.554 52.134 0.420 RESID 168 (D): CB 44.032 44.032 44.510 -0.478 RESID 168 (D): H 8.507 8.507 8.649 -0.142 RESID 169 (I): N 120.694 120.694 120.287 0.407 RESID 169 (I): HA 4.634 4.634 4.493 0.141 RESID 169 (I): C 176.435 176.435 176.015 0.420 RESID 169 (I): CA 58.223 58.223 59.633 -1.410 RESID 169 (I): CB 37.254 37.254 37.791 -0.537 RESID 169 (I): H 8.907 8.907 8.458 0.449 RESID 170 (A): N 131.903 131.903 129.678 2.225 RESID 170 (A): HA 4.232 4.232 4.938 -0.706 RESID 170 (A): C 177.231 177.231 177.344 -0.113 RESID 170 (A): CA 52.666 52.666 52.711 -0.045 RESID 170 (A): CB 19.713 19.713 20.503 -0.790 RESID 170 (A): H 9.123 9.123 8.716 0.407 RESID 171 (G): N 102.879 102.879 103.582 -0.703 RESID 171 (G): C 170.564 170.564 171.539 -0.975 RESID 171 (G): CA 44.739 44.739 45.093 -0.353 RESID 171 (G): H 7.147 7.147 7.404 -0.257 RESID 172 (T): N 112.386 112.386 112.983 -0.597 RESID 172 (T): HA 5.365 5.365 5.286 0.079 RESID 172 (T): C 173.404 173.404 173.422 -0.018 RESID 172 (T): CA 59.777 59.777 60.053 -0.276 RESID 172 (T): CB 70.548 70.548 70.885 -0.337 RESID 172 (T): H 8.192 8.192 8.270 -0.078 RESID 173 (A): N 124.898 124.898 127.842 -2.944 RESID 173 (A): HA 4.742 4.742 5.029 -0.287 RESID 173 (A): C 174.821 174.821 175.650 -0.829 RESID 173 (A): CA 50.742 50.742 51.088 -0.346 RESID 173 (A): CB 22.414 22.414 21.990 0.424 RESID 173 (A): H 8.978 8.978 8.924 0.054 RESID 174 (A): N 120.742 120.742 124.064 -3.322 RESID 174 (A): HA 4.311 4.311 4.434 -0.123 RESID 174 (A): C 175.031 175.031 176.509 -1.478 RESID 174 (A): CA 51.389 51.389 53.112 -1.724 RESID 174 (A): CB 21.526 21.526 19.469 2.057 RESID 174 (A): H 8.696 8.696 8.730 -0.034 RESID 175 (T): N 103.075 103.075 107.243 -4.168 RESID 175 (T): HA 4.440 4.440 4.573 -0.133 RESID 175 (T): C 173.587 173.587 174.484 -0.897 RESID 175 (T): CA 59.317 59.317 59.796 -0.479 RESID 175 (T): CB 73.424 73.424 71.973 1.451 RESID 175 (T): H 7.169 7.169 7.197 -0.028 RESID 176 (R): N 124.671 124.671 121.885 2.786 RESID 176 (R): HA 3.797 3.797 4.035 -0.238 RESID 176 (R): C 177.830 177.830 177.577 0.253 RESID 176 (R): CA 59.852 59.852 60.739 -0.887 RESID 176 (R): CB 31.614 31.614 30.373 1.241 RESID 176 (R): H 8.790 8.790 8.227 0.563 RESID 177 (T): N 116.553 116.553 115.355 1.198 RESID 177 (T): HA 3.931 3.931 3.972 -0.041 RESID 177 (T): C 176.711 176.711 176.784 -0.073 RESID 177 (T): CA 66.718 66.718 67.113 -0.395 RESID 177 (T): CB 68.840 68.840 68.124 0.716 RESID 177 (T): H 8.855 8.855 8.373 0.482 RESID 178 (Q): N 119.534 119.534 120.511 -0.977 RESID 178 (Q): HA 4.184 4.184 4.022 0.162 RESID 178 (Q): C 179.349 179.349 178.156 1.193 RESID 178 (Q): CA 58.844 58.844 58.839 0.005 RESID 178 (Q): CB 28.925 28.925 28.545 0.380 RESID 178 (Q): H 7.977 7.977 7.735 0.242 RESID 179 (A): N 124.380 124.380 122.458 1.922 RESID 179 (A): HA 3.844 3.844 3.996 -0.152 RESID 179 (A): C 177.875 177.875 179.671 -1.796 RESID 179 (A): CA 55.636 55.636 55.209 0.427 RESID 179 (A): CB 17.738 17.738 18.049 -0.311 RESID 179 (A): H 8.059 8.059 7.591 0.468 RESID 180 (Q): N 117.680 117.680 118.240 -0.560 RESID 180 (Q): HA 3.967 3.967 3.884 0.083 RESID 180 (Q): C 179.868 179.868 178.859 1.009 RESID 180 (Q): CA 58.799 58.799 59.332 -0.533 RESID 180 (Q): CB 27.969 27.969 28.828 -0.860 RESID 180 (Q): H 7.906 7.906 7.792 0.114 RESID 181 (E): N 119.073 119.073 118.936 0.137 RESID 181 (E): HA 4.017 4.017 4.008 0.009 RESID 181 (E): C 179.128 179.128 178.810 0.318 RESID 181 (E): CA 58.951 58.951 58.992 -0.041 RESID 181 (E): CB 29.706 29.706 29.074 0.632 RESID 181 (E): H 8.000 8.000 8.117 -0.117 RESID 182 (A): N 121.523 121.523 123.126 -1.603 RESID 182 (A): HA 4.178 4.178 3.994 0.184 RESID 182 (A): C 181.080 181.080 179.927 1.153 RESID 182 (A): CA 55.304 55.304 55.300 0.004 RESID 182 (A): CB 18.519 18.519 18.670 -0.151 RESID 182 (A): H 8.129 8.129 7.806 0.323 RESID 183 (V): N 115.121 115.121 115.734 -0.613 RESID 183 (V): HA 4.338 4.338 4.504 -0.166 RESID 183 (V): C 176.212 176.212 177.474 -1.262 RESID 183 (V): CA 63.837 63.837 64.173 -0.336 RESID 183 (V): CB 31.623 31.623 31.436 0.187 RESID 183 (V): H 7.878 7.878 7.802 0.076 RESID 184 (A): N 120.894 120.894 120.956 -0.062 RESID 184 (A): HA 4.192 4.192 4.168 0.024 RESID 184 (A): C 179.232 179.232 178.778 0.454 RESID 184 (A): CA 53.883 53.883 54.154 -0.271 RESID 184 (A): CB 18.519 18.519 18.827 -0.308 RESID 184 (A): H 7.390 7.390 7.663 -0.273 RESID 185 (K): N 116.551 116.551 117.189 -0.638 RESID 185 (K): HA 4.228 4.228 4.292 -0.064 RESID 185 (K): C 176.737 176.737 176.903 -0.166 RESID 185 (K): CA 57.988 57.988 57.629 0.359 RESID 185 (K): CB 33.779 33.779 33.572 0.207 RESID 185 (K): H 7.263 7.263 7.676 -0.413 RESID 186 (E): N 119.167 119.167 119.607 -0.440 RESID 186 (E): HA 4.298 4.298 4.439 -0.141 RESID 186 (E): C 173.007 173.007 174.408 -1.401 RESID 186 (E): CA 55.551 55.551 55.366 0.185 RESID 186 (E): CB 32.828 32.828 32.718 0.110 RESID 186 (E): H 7.798 7.798 8.421 -0.623 RESID 187 (K): N 126.758 126.758 127.189 -0.431 RESID 187 (K): HA 4.107 4.107 4.447 -0.340 RESID 187 (K): CA 54.033 54.033 53.335 0.698 RESID 187 (K): CB 32.495 32.495 32.461 0.034 RESID 187 (K): H 8.374 8.374 8.509 -0.135 RESID 188 (P): HA 4.513 4.513 4.620 -0.107 RESID 188 (P): C 175.011 175.011 176.211 -1.200 RESID 188 (P): CA 62.047 62.047 62.444 -0.397 RESID 188 (P): CB 32.894 32.894 32.839 0.055 RESID 189 (G): N 106.410 106.410 107.456 -1.046 RESID 189 (G): C 172.966 172.966 173.268 -0.302 RESID 189 (G): CA 44.584 44.584 44.629 -0.045 RESID 189 (G): H 8.805 8.805 8.802 0.003 RESID 190 (L): N 117.555 117.555 119.714 -2.159 RESID 190 (L): HA 4.451 4.451 4.764 -0.313 RESID 190 (L): C 173.638 173.638 173.795 -0.157 RESID 190 (L): CA 54.929 54.929 55.332 -0.403 RESID 190 (L): CB 44.702 44.702 45.200 -0.498 RESID 190 (L): H 7.198 7.198 7.187 0.011 RESID 191 (V): N 126.262 126.262 122.336 3.926 RESID 191 (V): HA 4.893 4.893 4.801 0.092 RESID 191 (V): C 173.150 173.150 173.770 -0.620 RESID 191 (V): CA 60.780 60.780 60.654 0.126 RESID 191 (V): CB 35.013 35.013 35.198 -0.185 RESID 191 (V): H 8.219 8.219 9.023 -0.804 RESID 192 (L): N 128.115 128.115 125.345 2.770 RESID 192 (L): HA 5.109 5.109 5.456 -0.347 RESID 192 (L): C 175.079 175.079 175.145 -0.066 RESID 192 (L): CA 53.229 53.229 52.678 0.551 RESID 192 (L): CB 41.659 41.659 45.286 -3.627 RESID 192 (L): H 8.764 8.764 9.055 -0.291 RESID 193 (A): N 125.628 125.628 123.936 1.692 RESID 193 (A): HA 5.128 5.128 5.303 -0.175 RESID 193 (A): C 174.921 174.921 175.085 -0.164 RESID 193 (A): CA 51.887 51.887 51.353 0.534 RESID 193 (A): CB 22.181 22.181 22.616 -0.435 RESID 193 (A): H 8.931 8.931 8.414 0.517 RESID 194 (D): N 124.084 124.084 120.007 4.077 RESID 194 (D): HA 5.387 5.387 5.368 0.019 RESID 194 (D): C 173.671 173.671 176.955 -3.284 RESID 194 (D): CA 52.041 52.041 52.052 -0.011 RESID 194 (D): CB 44.040 44.040 44.370 -0.330 RESID 194 (D): H 8.505 8.505 8.189 0.316 RESID 195 (I): N 117.147 117.147 119.135 -1.988 RESID 195 (I): HA 4.068 4.068 4.213 -0.145 RESID 195 (I): C 176.745 176.745 177.132 -0.387 RESID 195 (I): CA 65.553 65.553 61.551 4.002 RESID 195 (I): CB 39.109 39.109 38.416 0.693 RESID 195 (I): H 9.353 9.353 8.358 0.995 RESID 196 (Q): N 121.376 121.376 122.190 -0.814 RESID 196 (Q): HA 4.553 4.553 4.447 0.106 RESID 196 (Q): C 174.436 174.436 174.643 -0.207 RESID 196 (Q): CA 56.069 56.069 55.768 0.301 RESID 196 (Q): CB 28.371 28.371 29.559 -1.188 RESID 196 (Q): H 8.454 8.454 8.439 0.015 RESID 197 (L): N 127.637 127.637 124.963 2.674 RESID 197 (L): HA 4.655 4.655 4.669 -0.014 RESID 197 (L): C 180.172 180.172 177.705 2.467 RESID 197 (L): CA 54.928 54.928 52.998 1.930 RESID 197 (L): CB 38.236 38.236 44.368 -6.132 RESID 197 (L): H 7.751 7.751 8.046 -0.295 RESID 198 (A): N 119.033 119.033 124.815 -5.782 RESID 198 (A): HA 4.112 4.112 4.106 0.006 RESID 198 (A): C 178.275 178.275 178.272 0.003 RESID 198 (A): CA 56.750 56.750 55.065 1.685 RESID 198 (A): CB 20.333 20.333 18.788 1.546 RESID 198 (A): H 7.753 7.753 8.957 -1.204 RESID 199 (D): N 113.794 113.794 117.147 -3.353 RESID 199 (D): HA 4.746 4.746 4.486 0.260 RESID 199 (D): C 177.074 177.074 177.380 -0.306 RESID 199 (D): CA 52.247 52.247 54.696 -2.449 RESID 199 (D): CB 40.258 40.258 41.398 -1.140 RESID 199 (D): H 8.590 8.590 8.209 0.381 RESID 200 (G): N 107.706 107.706 105.768 1.938 RESID 200 (G): C 174.375 174.375 174.107 0.268 RESID 200 (G): CA 45.253 45.253 45.052 0.201 RESID 200 (G): H 7.755 7.755 7.854 -0.099 RESID 201 (S): N 115.397 115.397 114.437 0.960 RESID 201 (S): HA 4.333 4.333 4.493 -0.160 RESID 201 (S): C 172.199 172.199 173.834 -1.635 RESID 201 (S): CA 58.962 58.962 57.256 1.706 RESID 201 (S): CB 64.008 64.008 64.753 -0.745 RESID 201 (S): H 7.837 7.837 7.745 0.092 RESID 202 (S): N 111.618 111.618 116.637 -5.019 RESID 202 (S): HA 5.530 5.530 5.203 0.327 RESID 202 (S): C 177.991 177.991 176.813 1.178 RESID 202 (S): CA 54.380 54.380 56.432 -2.052 RESID 202 (S): CB 64.986 64.986 64.487 0.499 RESID 202 (S): H 8.845 8.845 8.622 0.223 RESID 203 (G): N 118.568 118.568 115.334 3.234 RESID 203 (G): C 176.129 176.129 175.866 0.263 RESID 203 (G): CA 46.211 46.211 46.902 -0.691 RESID 203 (G): H 11.030 11.030 9.000 2.030 RESID 204 (I): N 119.896 119.896 121.742 -1.846 RESID 204 (I): HA 3.749 3.749 3.977 -0.228 RESID 204 (I): C 177.985 177.985 177.251 0.734 RESID 204 (I): CA 66.116 66.116 65.426 0.690 RESID 204 (I): CB 38.216 38.216 37.532 0.684 RESID 204 (I): H 8.056 8.056 7.584 0.472 RESID 205 (D): N 119.187 119.187 120.540 -1.353 RESID 205 (D): HA 4.386 4.386 4.556 -0.170 RESID 205 (D): C 177.677 177.677 178.637 -0.960 RESID 205 (D): CA 57.136 57.136 58.012 -0.876 RESID 205 (D): CB 39.672 39.672 40.509 -0.837 RESID 205 (D): H 6.743 6.743 7.682 -0.939 RESID 206 (A): N 119.203 119.203 122.980 -3.777 RESID 206 (A): HA 4.390 4.390 4.308 0.082 RESID 206 (A): C 179.159 179.159 179.854 -0.695 RESID 206 (A): CA 54.400 54.400 54.995 -0.595 RESID 206 (A): CB 18.530 18.530 18.659 -0.129 RESID 206 (A): H 8.046 8.046 7.690 0.356 RESID 207 (V): N 117.439 117.439 118.900 -1.461 RESID 207 (V): HA 3.448 3.448 3.558 -0.110 RESID 207 (V): C 177.561 177.561 178.168 -0.607 RESID 207 (V): CA 67.581 67.581 67.182 0.399 RESID 207 (V): CB 31.701 31.701 31.611 0.090 RESID 207 (V): H 8.143 8.143 8.062 0.081 RESID 208 (E): N 121.267 121.267 119.893 1.374 RESID 208 (E): HA 3.960 3.960 3.932 0.028 RESID 208 (E): C 180.253 180.253 179.213 1.040 RESID 208 (E): CA 60.142 60.142 59.639 0.503 RESID 208 (E): CB 28.984 28.984 29.253 -0.270 RESID 208 (E): H 8.269 8.269 8.471 -0.202 RESID 209 (D): N 120.452 120.452 119.883 0.569 RESID 209 (D): HA 4.225 4.225 4.375 -0.150 RESID 209 (D): C 179.720 179.720 178.691 1.029 RESID 209 (D): CA 57.255 57.255 56.964 0.291 RESID 209 (D): CB 40.434 40.434 40.380 0.054 RESID 209 (D): H 8.406 8.406 7.975 0.431 RESID 210 (I): N 122.144 122.144 120.077 2.067 RESID 210 (I): HA 3.484 3.484 3.561 -0.077 RESID 210 (I): C 177.600 177.600 177.523 0.077 RESID 210 (I): CA 66.071 66.071 64.827 1.244 RESID 210 (I): CB 38.759 38.759 38.163 0.596 RESID 210 (I): H 7.691 7.691 7.371 0.320 RESID 211 (L): N 119.458 119.458 117.555 1.903 RESID 211 (L): HA 4.912 4.912 4.549 0.363 RESID 211 (L): C 174.437 174.437 178.739 -4.302 RESID 211 (L): CA 56.148 56.148 56.322 -0.174 RESID 211 (L): CB 41.300 41.300 41.671 -0.371 RESID 211 (L): H 8.921 8.921 8.397 0.524 RESID 212 (G): N 104.269 104.269 104.725 -0.456 RESID 212 (G): C 174.184 174.184 174.364 -0.180 RESID 212 (G): CA 45.883 45.883 45.763 0.120 RESID 212 (G): H 7.728 7.728 7.844 -0.116 RESID 213 (Q): N 118.283 118.283 118.503 -0.220 RESID 213 (Q): HA 4.262 4.262 4.344 -0.082 RESID 213 (Q): C 175.443 175.443 175.622 -0.179 RESID 213 (Q): CA 56.735 56.735 56.226 0.509 RESID 213 (Q): CB 31.736 31.736 30.672 1.064 RESID 213 (Q): H 7.829 7.829 7.655 0.174 RESID 214 (F): N 117.348 117.348 119.146 -1.798 RESID 214 (F): HA 4.784 4.784 4.864 -0.080 RESID 214 (F): C 172.379 172.379 174.919 -2.540 RESID 214 (F): CA 55.637 55.637 55.761 -0.124 RESID 214 (F): CB 41.110 41.110 40.501 0.609 RESID 214 (F): H 8.333 8.333 7.978 0.355 RESID 215 (D): N 118.416 118.416 119.303 -0.887 RESID 215 (D): HA 4.744 4.744 4.888 -0.144 RESID 215 (D): C 175.595 175.595 174.783 0.812 RESID 215 (D): CA 54.144 54.144 53.311 0.833 RESID 215 (D): CB 41.347 41.347 40.463 0.884 RESID 215 (D): H 8.277 8.277 8.788 -0.511 RESID 216 (V): N 121.240 121.240 121.690 -0.450 RESID 216 (V): HA 4.724 4.724 4.344 0.380 RESID 216 (V): CA 57.710 57.710 59.168 -1.458 RESID 216 (V): CB 34.908 34.908 33.882 1.026 RESID 216 (V): H 6.952 6.952 7.867 -0.915 RESID 217 (P): HA 4.573 4.573 4.675 -0.102 RESID 217 (P): C 175.090 175.090 175.123 -0.033 RESID 217 (P): CA 62.826 62.826 62.688 0.138 RESID 217 (P): CB 31.918 31.918 32.240 -0.322 RESID 218 (V): N 120.582 120.582 122.268 -1.686 RESID 218 (V): HA 4.817 4.817 4.884 -0.067 RESID 218 (V): C 174.878 174.878 175.771 -0.893 RESID 218 (V): CA 59.860 59.860 61.028 -1.168 RESID 218 (V): CB 35.950 35.950 34.152 1.798 RESID 218 (V): H 8.107 8.107 8.267 -0.160 RESID 219 (I): N 125.822 125.822 125.990 -0.168 RESID 219 (I): HA 4.440 4.440 4.534 -0.094 RESID 219 (I): C 175.690 175.690 174.438 1.252 RESID 219 (I): CA 59.507 59.507 60.226 -0.719 RESID 219 (I): CB 40.480 40.480 40.245 0.235 RESID 219 (I): H 8.845 8.845 8.944 -0.099 RESID 220 (F): N 126.126 126.126 127.087 -0.961 RESID 220 (F): HA 5.320 5.320 5.200 0.120 RESID 220 (F): C 175.260 175.260 175.355 -0.095 RESID 220 (F): CA 58.438 58.438 56.625 1.813 RESID 220 (F): CB 41.983 41.983 40.022 1.961 RESID 220 (F): H 8.103 8.103 9.248 -1.145 RESID 221 (I): N 124.840 124.840 127.033 -2.193 RESID 221 (I): HA 5.361 5.361 5.309 0.052 RESID 221 (I): C 175.464 175.464 175.214 0.250 RESID 221 (I): CA 60.751 60.751 60.488 0.263 RESID 221 (I): CB 37.966 37.966 38.544 -0.578 RESID 221 (I): H 8.420 8.420 8.347 0.073 RESID 222 (T): N 115.843 115.843 120.970 -5.127 RESID 222 (T): HA 5.722 5.722 5.173 0.549 RESID 222 (T): C 172.587 172.587 173.500 -0.913 RESID 222 (T): CA 58.885 58.885 60.271 -1.386 RESID 222 (T): CB 69.908 69.908 71.952 -2.044 RESID 222 (T): H 8.005 8.005 8.830 -0.825 RESID 223 (A): N 131.836 131.836 126.648 5.188 RESID 223 (A): HA 4.498 4.498 4.449 0.049 RESID 223 (A): C 176.059 176.059 176.285 -0.226 RESID 223 (A): CA 52.033 52.033 51.611 0.422 RESID 223 (A): CB 19.680 19.680 19.308 0.372 RESID 223 (A): H 9.495 9.495 8.691 0.804 RESID 224 (Y): N 119.898 119.898 118.626 1.272 RESID 224 (Y): HA 5.250 5.250 4.856 0.394 RESID 224 (Y): CA 55.300 55.300 54.930 0.370 RESID 224 (Y): CB 38.830 38.830 37.733 1.097 RESID 224 (Y): H 9.707 9.707 7.412 2.295 RESID 225 (P): HA 3.880 3.880 4.193 -0.313 RESID 225 (P): C 177.772 177.772 178.451 -0.679 RESID 225 (P): CA 65.160 65.160 65.193 -0.033 RESID 225 (P): CB 32.014 32.014 31.967 0.047 RESID 226 (E): N 119.771 119.771 118.434 1.337 RESID 226 (E): HA 4.102 4.102 4.040 0.062 RESID 226 (E): C 178.637 178.637 178.757 -0.120 RESID 226 (E): CA 59.149 59.149 59.137 0.012 RESID 226 (E): CB 27.440 27.440 28.380 -0.940 RESID 226 (E): H 10.146 10.146 8.840 1.306 RESID 227 (R): N 119.678 119.678 121.182 -1.504 RESID 227 (R): HA 4.096 4.096 4.110 -0.014 RESID 227 (R): C 176.804 176.804 177.819 -1.015 RESID 227 (R): CA 58.118 58.118 58.207 -0.089 RESID 227 (R): CB 30.062 30.062 29.639 0.423 RESID 227 (R): H 7.952 7.952 7.605 0.347 RESID 228 (L): N 116.682 116.682 118.729 -2.047 RESID 228 (L): HA 4.133 4.133 4.521 -0.388 RESID 228 (L): C 177.198 177.198 176.475 0.723 RESID 228 (L): CA 55.209 55.209 55.264 -0.056 RESID 228 (L): CB 43.142 43.142 42.154 0.988 RESID 228 (L): H 7.633 7.633 7.637 -0.004 RESID 229 (L): N 120.432 120.432 116.364 4.068 RESID 229 (L): HA 4.552 4.552 4.571 -0.019 RESID 229 (L): C 176.861 176.861 176.666 0.195 RESID 229 (L): CA 54.065 54.065 54.436 -0.371 RESID 229 (L): CB 41.061 41.061 42.490 -1.429 RESID 229 (L): H 7.299 7.299 7.357 -0.058 RESID 230 (T): N 111.061 111.061 113.479 -2.418 RESID 230 (T): HA 4.320 4.320 4.448 -0.128 RESID 230 (T): C 175.564 175.564 173.657 1.907 RESID 230 (T): CA 61.865 61.865 62.615 -0.750 RESID 230 (T): CB 69.888 69.888 69.901 -0.013 RESID 230 (T): H 7.474 7.474 7.400 0.074 RESID 231 (G): N 110.256 110.256 116.640 -6.384 RESID 231 (G): C 174.123 174.123 172.987 1.136 RESID 231 (G): CA 45.731 45.731 45.368 0.363 RESID 231 (G): H 8.595 8.595 8.796 -0.201 RESID 232 (D): N 118.907 118.907 119.124 -0.217 RESID 232 (D): HA 4.557 4.557 4.693 -0.136 RESID 232 (D): C 175.125 175.125 175.154 -0.029 RESID 232 (D): CA 54.330 54.330 53.174 1.156 RESID 232 (D): CB 40.764 40.764 41.483 -0.719 RESID 232 (D): H 8.237 8.237 8.013 0.224 RESID 233 (R): N 118.957 118.957 119.810 -0.853 RESID 233 (R): HA 4.665 4.665 4.078 0.587 RESID 233 (R): CA 53.839 53.839 56.103 -2.264 RESID 233 (R): CB 30.931 30.931 27.752 3.179 RESID 233 (R): H 7.531 7.531 8.358 -0.827 RESID 234 (P): HA 4.390 4.390 4.454 -0.064 RESID 234 (P): C 176.481 176.481 176.287 0.194 RESID 234 (P): CA 62.730 62.730 62.831 -0.101 RESID 234 (P): CB 32.092 32.092 32.083 0.009 RESID 235 (E): N 123.188 123.188 120.190 2.998 RESID 235 (E): HA 4.220 4.220 4.448 -0.228 RESID 235 (E): CA 55.405 55.405 55.162 0.243 RESID 235 (E): CB 28.910 28.910 29.705 -0.795 RESID 235 (E): H 8.640 8.640 8.387 0.253 RESID 236 (P): HA 4.573 4.573 4.541 0.032 RESID 236 (P): C 176.313 176.313 176.563 -0.250 RESID 236 (P): CA 62.515 62.515 62.768 -0.253 RESID 236 (P): CB 31.870 31.870 32.383 -0.513 RESID 237 (T): N 118.410 118.410 114.675 3.735 RESID 237 (T): HA 3.808 3.808 4.094 -0.286 RESID 237 (T): C 174.155 174.155 174.380 -0.225 RESID 237 (T): CA 65.241 65.241 63.972 1.268 RESID 237 (T): CB 69.379 69.379 68.809 0.570 RESID 237 (T): H 8.094 8.094 8.291 -0.197 RESID 238 (Y): N 118.020 118.020 119.790 -1.770 RESID 238 (Y): HA 4.978 4.978 4.802 0.176 RESID 238 (Y): C 173.745 173.745 173.335 0.410 RESID 238 (Y): CA 56.602 56.602 56.546 0.056 RESID 238 (Y): CB 41.128 41.128 38.944 2.183 RESID 238 (Y): H 8.397 8.397 8.124 0.273 RESID 239 (L): N 127.038 127.038 126.634 0.404 RESID 239 (L): HA 5.220 5.220 5.444 -0.224 RESID 239 (L): C 174.452 174.452 175.184 -0.732 RESID 239 (L): CA 54.395 54.395 54.142 0.253 RESID 239 (L): CB 45.258 45.258 44.801 0.457 RESID 239 (L): H 8.665 8.665 8.732 -0.067 RESID 240 (V): N 129.938 129.938 128.807 1.131 RESID 240 (V): HA 4.335 4.335 4.487 -0.152 RESID 240 (V): C 174.425 174.425 175.058 -0.633 RESID 240 (V): CA 61.176 61.176 60.998 0.178 RESID 240 (V): CB 34.295 34.295 34.193 0.102 RESID 240 (V): H 9.692 9.692 9.323 0.369 RESID 241 (T): N 116.880 116.880 120.702 -3.822 RESID 241 (T): HA 5.040 5.040 5.217 -0.177 RESID 241 (T): C 175.085 175.085 174.692 0.393 RESID 241 (T): CA 60.680 60.680 60.247 0.433 RESID 241 (T): CB 69.481 69.481 69.770 -0.289 RESID 241 (T): H 8.116 8.116 8.577 -0.461 RESID 242 (K): N 120.868 120.868 124.587 -3.719 RESID 242 (K): HA 4.419 4.419 4.832 -0.413 RESID 242 (K): CA 53.910 53.910 54.419 -0.509 RESID 242 (K): CB 34.800 34.800 32.562 2.238 RESID 242 (K): H 7.388 7.388 8.260 -0.872 RESID 243 (P): HA 4.435 4.435 4.191 0.244 RESID 243 (P): C 175.886 175.886 175.542 0.344 RESID 243 (P): CA 62.162 62.162 62.718 -0.556 RESID 243 (P): CB 34.322 34.322 31.914 2.408 RESID 244 (F): N 118.983 118.983 120.107 -1.124 RESID 244 (F): HA 5.286 5.286 5.007 0.279 RESID 244 (F): C 175.356 175.356 175.690 -0.334 RESID 244 (F): CA 54.426 54.426 56.034 -1.608 RESID 244 (F): CB 41.931 41.931 40.250 1.681 RESID 244 (F): H 7.917 7.917 7.376 0.541 RESID 245 (Q): N 119.327 119.327 121.290 -1.963 RESID 245 (Q): HA 4.720 4.720 4.543 0.177 RESID 245 (Q): C 177.795 177.795 176.589 1.206 RESID 245 (Q): CA 53.735 53.735 54.876 -1.141 RESID 245 (Q): CB 30.130 30.130 30.376 -0.246 RESID 245 (Q): H 8.875 8.875 8.552 0.323 RESID 246 (E): N 125.553 125.553 125.294 0.259 RESID 246 (E): HA 3.825 3.825 4.039 -0.214 RESID 246 (E): C 178.576 178.576 178.318 0.258 RESID 246 (E): CA 61.236 61.236 60.652 0.584 RESID 246 (E): CB 29.500 29.500 28.988 0.512 RESID 246 (E): H 9.501 9.501 9.290 0.211 RESID 247 (S): N 113.406 113.406 114.181 -0.775 RESID 247 (S): HA 4.050 4.050 4.284 -0.234 RESID 247 (S): C 176.709 176.709 176.821 -0.112 RESID 247 (S): CA 61.710 61.710 62.228 -0.518 RESID 247 (S): CB 61.442 61.442 62.545 -1.103 RESID 247 (S): H 8.873 8.873 8.551 0.322 RESID 248 (T): N 119.319 119.319 120.203 -0.884 RESID 248 (T): HA 4.090 4.090 4.054 0.036 RESID 248 (T): C 177.370 177.370 176.678 0.692 RESID 248 (T): CA 65.590 65.590 66.832 -1.242 RESID 248 (T): CB 68.582 68.582 68.475 0.107 RESID 248 (T): H 7.352 7.352 8.059 -0.707 RESID 249 (V): N 123.167 123.167 121.926 1.241 RESID 249 (V): HA 3.266 3.266 3.541 -0.275 RESID 249 (V): C 176.866 176.866 177.504 -0.638 RESID 249 (V): CA 67.641 67.641 67.180 0.461 RESID 249 (V): CB 31.290 31.290 31.143 0.147 RESID 249 (V): H 7.469 7.469 8.596 -1.127 RESID 250 (R): N 118.374 118.374 119.154 -0.780 RESID 250 (R): HA 3.759 3.759 3.832 -0.073 RESID 250 (R): C 178.607 178.607 179.044 -0.437 RESID 250 (R): CA 61.175 61.175 60.408 0.767 RESID 250 (R): CB 30.753 30.753 29.938 0.815 RESID 250 (R): H 8.446 8.446 8.313 0.133 RESID 251 (T): N 114.355 114.355 115.728 -1.373 RESID 251 (T): HA 3.950 3.950 4.005 -0.055 RESID 251 (T): C 176.339 176.339 176.706 -0.367 RESID 251 (T): CA 66.234 66.234 66.652 -0.418 RESID 251 (T): CB 68.930 68.930 68.623 0.307 RESID 251 (T): H 8.340 8.340 8.417 -0.077 RESID 252 (T): N 119.251 119.251 118.587 0.664 RESID 252 (T): HA 3.940 3.940 4.025 -0.085 RESID 252 (T): C 175.333 175.333 176.057 -0.724 RESID 252 (T): CA 67.744 67.744 66.956 0.788 RESID 252 (T): CB 67.891 67.891 68.668 -0.777 RESID 252 (T): H 7.935 7.935 7.787 0.148 RESID 253 (I): N 121.428 121.428 122.313 -0.885 RESID 253 (I): HA 3.211 3.211 3.457 -0.246 RESID 253 (I): C 176.478 176.478 177.409 -0.931 RESID 253 (I): CA 66.695 66.695 64.907 1.788 RESID 253 (I): CB 37.696 37.696 37.765 -0.069 RESID 253 (I): H 8.262 8.262 8.208 0.054 RESID 254 (S): N 112.268 112.268 113.890 -1.622 RESID 254 (S): HA 4.004 4.004 4.246 -0.242 RESID 254 (S): C 176.881 176.881 176.000 0.881 RESID 254 (S): CA 62.729 62.729 61.084 1.645 RESID 254 (S): CB 62.224 62.224 63.248 -1.024 RESID 254 (S): H 7.541 7.541 8.018 -0.477 RESID 255 (Q): N 120.823 120.823 118.920 1.903 RESID 255 (Q): HA 4.032 4.032 4.310 -0.278 RESID 255 (Q): C 177.840 177.840 178.379 -0.539 RESID 255 (Q): CA 58.907 58.907 57.782 1.125 RESID 255 (Q): CB 28.839 28.839 29.073 -0.234 RESID 255 (Q): H 8.006 8.006 7.468 0.538 RESID 256 (A): N 121.072 121.072 123.819 -2.747 RESID 256 (A): HA 3.977 3.977 4.052 -0.075 RESID 256 (A): C 179.612 179.612 179.056 0.556 RESID 256 (A): CA 54.335 54.335 54.289 0.046 RESID 256 (A): CB 18.375 18.375 18.158 0.217 RESID 256 (A): H 8.134 8.134 7.954 0.180 RESID 257 (L): N 113.604 113.604 115.838 -2.234 RESID 257 (L): HA 4.238 4.238 4.337 -0.099 RESID 257 (L): C 177.969 177.969 176.775 1.194 RESID 257 (L): CA 55.244 55.244 55.087 0.157 RESID 257 (L): CB 41.765 41.765 41.285 0.480 RESID 257 (L): H 7.543 7.543 7.619 -0.076 RESID 258 (F): N 120.976 120.976 121.032 -0.056 RESID 258 (F): HA 4.353 4.353 4.355 -0.002 RESID 258 (F): C 176.674 176.674 175.481 1.193 RESID 258 (F): CA 59.971 59.971 60.481 -0.510 RESID 258 (F): CB 39.406 39.406 41.407 -2.001 RESID 258 (F): H 7.811 7.811 7.890 -0.079 RESID 259 (F): N 118.973 118.973 116.344 2.629 RESID 259 (F): HA 4.447 4.447 4.661 -0.214 RESID 259 (F): C 175.922 175.922 174.831 1.091 RESID 259 (F): CA 58.741 58.741 57.627 1.114 RESID 259 (F): CB 39.051 39.051 39.752 -0.701 RESID 259 (F): H 8.063 8.063 8.015 0.048 RESID 260 (Q): N 120.280 120.280 118.720 1.560 RESID 260 (Q): HA 4.200 4.200 4.098 0.102 RESID 260 (Q): C 175.597 175.597 177.035 -1.438 RESID 260 (Q): CA 56.408 56.408 58.693 -2.285 RESID 260 (Q): CB 29.460 29.460 27.360 2.100 RESID 260 (Q): H 7.779 7.779 8.282 -0.503 RESID 261 (N): N 118.743 118.743 120.326 -1.583 RESID 261 (N): HA 4.710 4.710 4.755 -0.045 RESID 261 (N): C 174.821 174.821 175.621 -0.800 RESID 261 (N): CA 53.285 53.285 53.194 0.091 RESID 261 (N): CB 39.375 39.375 38.139 1.236 RESID 261 (N): H 8.145 8.145 8.325 -0.180 RESID 262 (S): N 117.080 117.080 118.584 -1.504 RESID 262 (S): HA 4.700 4.700 4.753 -0.053 RESID 262 (S): CA 56.504 56.504 61.021 -4.517 RESID 262 (S): CB 63.352 63.352 62.742 0.610 RESID 262 (S): H 8.115 8.115 8.624 -0.509 RESID 263 (P): HA 4.486 4.486 4.493 -0.007 RESID 263 (P): C 177.114 177.114 176.252 0.862 RESID 263 (P): CA 63.435 63.435 63.549 -0.114 RESID 263 (P): CB 32.326 32.326 30.173 2.153 RESID 264 (T): N 113.992 113.992 119.561 -5.569 RESID 264 (T): HA 4.308 4.308 4.286 0.022 RESID 264 (T): C 174.137 174.137 174.789 -0.652 RESID 264 (T): CA 61.855 61.855 64.176 -2.321 RESID 264 (T): CB 69.866 69.866 69.284 0.581 RESID 264 (T): H 8.133 8.133 8.117 0.016 RESID 265 (A): N 127.501 127.501 125.926 1.575 RESID 265 (A): HA 4.411 4.411 4.586 -0.175 RESID 265 (A): C 176.579 176.579 177.433 -0.854 RESID 265 (A): CA 52.571 52.571 51.541 1.030 RESID 265 (A): CB 19.452 19.452 18.471 0.981 RESID 265 (A): H 8.221 8.221 8.046 0.175 N HA C CA CB H RESID 140 (M): 0.922 0.221 1.007 0.647 1.897 -0.043 RESID 141 (G): 4.508 ----- 0.426 0.870 ----- 0.221 RESID 142 (S): 0.771 0.133 -0.782 0.348 0.907 -0.347 RESID 143 (T): 3.508 0.240 -2.527 -0.606 1.146 1.841 RESID 144 (N): -5.092 0.319 1.159 -1.774 0.054 0.286 RESID 145 (V): 3.498 -0.301 0.355 1.789 0.117 0.377 RESID 146 (L): 1.017 -0.042 -1.269 -0.160 0.993 0.262 RESID 147 (I): -1.100 0.239 -0.427 0.407 1.884 -0.810 RESID 148 (I): -0.429 0.012 -0.408 -0.710 0.362 0.413 RESID 149 (E): -1.769 -0.472 -1.080 2.208 -2.266 -0.106 RESID 150 (D): -2.055 0.176 -1.280 -1.301 0.311 0.171 RESID 151 (E): 6.874 0.217 ----- 0.558 -0.369 2.101 RESID 152 (P): ----- 0.182 0.442 -0.385 0.780 ----- RESID 153 (L): -0.035 0.125 1.180 0.420 0.442 0.812 RESID 154 (I): -0.903 0.232 -0.149 -1.858 -0.706 -0.314 RESID 155 (S): -1.425 -0.310 0.301 0.447 -0.344 0.175 RESID 156 (M): -2.080 -0.152 -0.126 -0.020 0.850 0.028 RESID 157 (Q): -0.770 0.132 1.333 -0.129 -0.107 -0.392 RESID 158 (L): 0.414 0.192 -0.728 0.078 0.588 0.018 RESID 159 (E): 1.617 -0.196 -0.467 0.413 0.535 0.571 RESID 160 (D): -1.852 -0.050 0.807 0.362 -0.330 0.001 RESID 161 (L): 1.485 0.117 0.954 0.651 0.494 -0.312 RESID 162 (V): 1.788 -0.298 1.755 2.335 0.027 0.324 RESID 163 (R): -1.186 0.111 -12.048 0.566 0.018 0.163 RESID 164 (S): 2.659 0.058 -0.155 0.665 -0.265 0.205 RESID 165 (L): 1.156 0.021 -0.432 -0.033 1.727 0.195 RESID 166 (G): 0.496 ----- -0.334 -0.527 ----- 0.034 RESID 167 (H): 1.034 -0.011 0.019 -0.129 0.817 -0.588 RESID 168 (D): -0.524 0.073 -0.207 0.420 -0.478 -0.142 RESID 169 (I): 0.407 0.141 0.420 -1.410 -0.537 0.449 RESID 170 (A): 2.225 -0.706 -0.113 -0.045 -0.790 0.407 RESID 171 (G): -0.703 ----- -0.975 -0.353 ----- -0.257 RESID 172 (T): -0.597 0.079 -0.018 -0.276 -0.337 -0.078 RESID 173 (A): -2.944 -0.287 -0.829 -0.346 0.424 0.054 RESID 174 (A): -3.322 -0.123 -1.478 -1.724 2.057 -0.034 RESID 175 (T): -4.168 -0.133 -0.897 -0.479 1.451 -0.028 RESID 176 (R): 2.786 -0.238 0.253 -0.887 1.241 0.563 RESID 177 (T): 1.198 -0.041 -0.073 -0.395 0.716 0.482 RESID 178 (Q): -0.977 0.162 1.193 0.005 0.380 0.242 RESID 179 (A): 1.922 -0.152 -1.796 0.427 -0.311 0.468 RESID 180 (Q): -0.560 0.083 1.009 -0.533 -0.860 0.114 RESID 181 (E): 0.137 0.009 0.318 -0.041 0.632 -0.117 RESID 182 (A): -1.603 0.184 1.153 0.004 -0.151 0.323 RESID 183 (V): -0.613 -0.166 -1.262 -0.336 0.187 0.076 RESID 184 (A): -0.062 0.024 0.454 -0.271 -0.308 -0.273 RESID 185 (K): -0.638 -0.064 -0.166 0.359 0.207 -0.413 RESID 186 (E): -0.440 -0.141 -1.401 0.185 0.110 -0.623 RESID 187 (K): -0.431 -0.340 ----- 0.698 0.034 -0.135 RESID 188 (P): ----- -0.107 -1.200 -0.397 0.055 ----- RESID 189 (G): -1.046 ----- -0.302 -0.045 ----- 0.003 RESID 190 (L): -2.159 -0.313 -0.157 -0.403 -0.498 0.011 RESID 191 (V): 3.926 0.092 -0.620 0.126 -0.185 -0.804 RESID 192 (L): 2.770 -0.347 -0.066 0.551 -3.627 -0.291 RESID 193 (A): 1.692 -0.175 -0.164 0.534 -0.435 0.517 RESID 194 (D): 4.077 0.019 -3.284 -0.011 -0.330 0.316 RESID 195 (I): -1.988 -0.145 -0.387 4.002 0.693 0.995 RESID 196 (Q): -0.814 0.106 -0.207 0.301 -1.188 0.015 RESID 197 (L): 2.674 -0.014 2.467 1.930 -6.132 -0.295 RESID 198 (A): -5.782 0.006 0.003 1.685 1.546 -1.204 RESID 199 (D): -3.353 0.260 -0.306 -2.449 -1.140 0.381 RESID 200 (G): 1.938 ----- 0.268 0.201 ----- -0.099 RESID 201 (S): 0.960 -0.160 -1.635 1.706 -0.745 0.092 RESID 202 (S): -5.019 0.327 1.178 -2.052 0.499 0.223 RESID 203 (G): 3.234 ----- 0.263 -0.691 ----- 2.030 RESID 204 (I): -1.846 -0.228 0.734 0.690 0.684 0.472 RESID 205 (D): -1.353 -0.170 -0.960 -0.876 -0.837 -0.939 RESID 206 (A): -3.777 0.082 -0.695 -0.595 -0.129 0.356 RESID 207 (V): -1.461 -0.110 -0.607 0.399 0.090 0.081 RESID 208 (E): 1.374 0.028 1.040 0.503 -0.270 -0.202 RESID 209 (D): 0.569 -0.150 1.029 0.291 0.054 0.431 RESID 210 (I): 2.067 -0.077 0.077 1.244 0.596 0.320 RESID 211 (L): 1.903 0.363 -4.302 -0.174 -0.371 0.524 RESID 212 (G): -0.456 ----- -0.180 0.120 ----- -0.116 RESID 213 (Q): -0.220 -0.082 -0.179 0.509 1.064 0.174 RESID 214 (F): -1.798 -0.080 -2.540 -0.124 0.609 0.355 RESID 215 (D): -0.887 -0.144 0.812 0.833 0.884 -0.511 RESID 216 (V): -0.450 0.380 ----- -1.458 1.026 -0.915 RESID 217 (P): ----- -0.102 -0.033 0.138 -0.322 ----- RESID 218 (V): -1.686 -0.067 -0.893 -1.168 1.798 -0.160 RESID 219 (I): -0.168 -0.094 1.252 -0.719 0.235 -0.099 RESID 220 (F): -0.961 0.120 -0.095 1.813 1.961 -1.145 RESID 221 (I): -2.193 0.052 0.250 0.263 -0.578 0.073 RESID 222 (T): -5.127 0.549 -0.913 -1.386 -2.044 -0.825 RESID 223 (A): 5.188 0.049 -0.226 0.422 0.372 0.804 RESID 224 (Y): 1.272 0.394 ----- 0.370 1.097 2.295 RESID 225 (P): ----- -0.313 -0.679 -0.033 0.047 ----- RESID 226 (E): 1.337 0.062 -0.120 0.012 -0.940 1.306 RESID 227 (R): -1.504 -0.014 -1.015 -0.089 0.423 0.347 RESID 228 (L): -2.047 -0.388 0.723 -0.056 0.988 -0.004 RESID 229 (L): 4.068 -0.019 0.195 -0.371 -1.429 -0.058 RESID 230 (T): -2.418 -0.128 1.907 -0.750 -0.013 0.074 RESID 231 (G): -6.384 ----- 1.136 0.363 ----- -0.201 RESID 232 (D): -0.217 -0.136 -0.029 1.156 -0.719 0.224 RESID 233 (R): -0.853 0.587 ----- -2.264 3.179 -0.827 RESID 234 (P): ----- -0.064 0.194 -0.101 0.009 ----- RESID 235 (E): 2.998 -0.228 ----- 0.243 -0.795 0.253 RESID 236 (P): ----- 0.032 -0.250 -0.253 -0.513 ----- RESID 237 (T): 3.735 -0.286 -0.225 1.268 0.570 -0.197 RESID 238 (Y): -1.770 0.176 0.410 0.056 2.183 0.273 RESID 239 (L): 0.404 -0.224 -0.732 0.253 0.457 -0.067 RESID 240 (V): 1.131 -0.152 -0.633 0.178 0.102 0.369 RESID 241 (T): -3.822 -0.177 0.393 0.433 -0.289 -0.461 RESID 242 (K): -3.719 -0.413 ----- -0.509 2.238 -0.872 RESID 243 (P): ----- 0.244 0.344 -0.556 2.408 ----- RESID 244 (F): -1.124 0.279 -0.334 -1.608 1.681 0.541 RESID 245 (Q): -1.963 0.177 1.206 -1.141 -0.246 0.323 RESID 246 (E): 0.259 -0.214 0.258 0.584 0.512 0.211 RESID 247 (S): -0.775 -0.234 -0.112 -0.518 -1.103 0.322 RESID 248 (T): -0.884 0.036 0.692 -1.242 0.107 -0.707 RESID 249 (V): 1.241 -0.275 -0.638 0.461 0.147 -1.127 RESID 250 (R): -0.780 -0.073 -0.437 0.767 0.815 0.133 RESID 251 (T): -1.373 -0.055 -0.367 -0.418 0.307 -0.077 RESID 252 (T): 0.664 -0.085 -0.724 0.788 -0.777 0.148 RESID 253 (I): -0.885 -0.246 -0.931 1.788 -0.069 0.054 RESID 254 (S): -1.622 -0.242 0.881 1.645 -1.024 -0.477 RESID 255 (Q): 1.903 -0.278 -0.539 1.125 -0.234 0.538 RESID 256 (A): -2.747 -0.075 0.556 0.046 0.217 0.180 RESID 257 (L): -2.234 -0.099 1.194 0.157 0.480 -0.076 RESID 258 (F): -0.056 -0.002 1.193 -0.510 -2.001 -0.079 RESID 259 (F): 2.629 -0.214 1.091 1.114 -0.701 0.048 RESID 260 (Q): 1.560 0.102 -1.438 -2.285 2.100 -0.503 RESID 261 (N): -1.583 -0.045 -0.800 0.091 1.236 -0.180 RESID 262 (S): -1.504 -0.053 ----- -4.517 0.610 -0.509 RESID 263 (P): ----- -0.007 0.862 -0.114 2.153 ----- RESID 264 (T): -5.569 0.022 -0.652 -2.321 0.581 0.016 RESID 265 (A): 1.575 -0.175 -0.854 1.030 0.981 0.175 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 118 Average Difference: 0.230 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 135 Average Difference: 0.010 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 119 Average Difference: 0.218 +/- 1.480 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 127 Average Difference: -0.004 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 119 Average Difference: -0.178 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 118 Average Difference: -0.071 +/- 0.577 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.521 -0.149 RESID 139 (A): C 177.850 177.850 176.964 0.886 RESID 139 (A): CA 52.408 52.408 51.855 0.553 RESID 139 (A): CB 19.579 19.579 18.035 1.544 RESID 140 (M): N 120.049 120.049 120.371 -0.322 RESID 140 (M): HA 4.421 4.421 4.247 0.174 RESID 140 (M): C 176.756 176.756 176.541 0.215 RESID 140 (M): CA 56.070 56.070 56.641 -0.571 RESID 140 (M): CB 32.650 32.650 33.248 -0.598 RESID 140 (M): H 8.572 8.572 8.105 0.467 RESID 141 (G): N 111.347 111.347 106.901 4.446 RESID 141 (G): C 173.854 173.854 172.851 1.003 RESID 141 (G): CA 45.331 45.331 44.592 0.739 RESID 141 (G): H 8.515 8.515 8.017 0.498 RESID 142 (S): N 116.088 116.088 119.006 -2.918 RESID 142 (S): HA 4.741 4.741 4.585 0.156 RESID 142 (S): C 174.411 174.411 174.917 -0.506 RESID 142 (S): CA 58.188 58.188 58.011 0.177 RESID 142 (S): CB 64.751 64.751 63.959 0.792 RESID 142 (S): H 7.980 7.980 8.249 -0.269 RESID 143 (T): N 123.817 123.817 121.671 2.146 RESID 143 (T): HA 4.594 4.594 4.388 0.205 RESID 143 (T): C 171.685 171.685 174.609 -2.924 RESID 143 (T): CA 61.526 61.526 62.489 -0.963 RESID 143 (T): CB 69.918 69.918 69.203 0.715 RESID 143 (T): H 10.544 10.544 8.515 2.029 RESID 144 (N): N 121.522 121.522 126.635 -5.113 RESID 144 (N): HA 5.129 5.129 4.761 0.368 RESID 144 (N): C 174.936 174.936 173.764 1.172 RESID 144 (N): CA 51.150 51.150 53.055 -1.905 RESID 144 (N): CB 38.750 38.750 38.653 0.097 RESID 144 (N): H 8.838 8.838 8.605 0.233 RESID 145 (V): N 124.198 124.198 120.359 3.839 RESID 145 (V): HA 4.600 4.600 4.726 -0.126 RESID 145 (V): C 175.930 175.930 175.301 0.629 RESID 145 (V): CA 62.186 62.186 60.515 1.671 RESID 145 (V): CB 34.662 34.662 34.791 -0.129 RESID 145 (V): H 9.008 9.008 8.541 0.467 RESID 146 (L): N 131.305 131.305 129.764 1.541 RESID 146 (L): HA 4.951 4.951 5.042 -0.091 RESID 146 (L): C 173.573 173.573 174.815 -1.242 RESID 146 (L): CA 53.505 53.505 53.492 0.013 RESID 146 (L): CB 44.500 44.500 44.028 0.472 RESID 146 (L): H 8.785 8.785 9.009 -0.224 RESID 147 (I): N 127.623 127.623 128.494 -0.871 RESID 147 (I): HA 4.497 4.497 4.278 0.219 RESID 147 (I): C 174.228 174.228 174.615 -0.387 RESID 147 (I): CA 61.109 61.109 60.672 0.437 RESID 147 (I): CB 40.243 40.243 38.156 2.087 RESID 147 (I): H 8.198 8.198 8.968 -0.770 RESID 148 (I): N 128.919 128.919 129.423 -0.504 RESID 148 (I): HA 4.957 4.957 4.899 0.058 RESID 148 (I): C 174.672 174.672 175.048 -0.376 RESID 148 (I): CA 59.822 59.822 60.673 -0.852 RESID 148 (I): CB 38.309 38.309 37.735 0.574 RESID 148 (I): H 9.375 9.375 8.875 0.500 RESID 149 (E): N 126.260 126.260 127.608 -1.348 RESID 149 (E): HA 4.196 4.196 4.634 -0.438 RESID 149 (E): C 173.474 173.474 174.590 -1.116 RESID 149 (E): CA 57.720 57.720 55.717 2.003 RESID 149 (E): CB 30.857 30.857 33.163 -2.306 RESID 149 (E): H 8.396 8.396 8.210 0.186 RESID 150 (D): N 124.627 124.627 126.160 -1.533 RESID 150 (D): HA 4.698 4.698 4.528 0.170 RESID 150 (D): C 175.705 175.705 176.920 -1.215 RESID 150 (D): CA 54.449 54.449 55.368 -0.919 RESID 150 (D): CB 42.112 42.112 41.629 0.483 RESID 150 (D): H 8.983 8.983 8.765 0.218 RESID 151 (E): N 127.248 127.248 120.758 6.490 RESID 151 (E): HA 4.805 4.805 4.500 0.305 RESID 151 (E): CA 54.820 54.820 54.851 -0.031 RESID 151 (E): CB 29.553 29.553 29.741 -0.189 RESID 151 (E): H 10.377 10.377 8.105 2.272 RESID 152 (P): HA 4.438 4.438 4.233 0.205 RESID 152 (P): C 178.672 178.672 178.316 0.356 RESID 152 (P): CA 65.091 65.091 65.690 -0.599 RESID 152 (P): CB 32.596 32.596 31.788 0.808 RESID 153 (L): N 116.564 116.564 117.219 -0.655 RESID 153 (L): HA 4.163 4.163 4.116 0.047 RESID 153 (L): C 180.216 180.216 179.241 0.975 RESID 153 (L): CA 58.354 58.354 57.802 0.552 RESID 153 (L): CB 41.717 41.717 41.231 0.486 RESID 153 (L): H 8.896 8.896 7.975 0.921 RESID 154 (I): N 117.753 117.753 119.085 -1.332 RESID 154 (I): HA 4.078 4.078 3.884 0.194 RESID 154 (I): C 177.900 177.900 178.202 -0.302 RESID 154 (I): CA 62.874 62.874 64.528 -1.654 RESID 154 (I): CB 36.800 36.800 37.826 -1.026 RESID 154 (I): H 7.110 7.110 7.723 -0.613 RESID 155 (S): N 115.948 115.948 116.526 -0.578 RESID 155 (S): HA 3.817 3.817 4.078 -0.261 RESID 155 (S): C 176.890 176.890 176.805 0.085 RESID 155 (S): CA 62.662 62.662 62.396 0.266 RESID 155 (S): CB 62.218 62.218 63.188 -0.971 RESID 155 (S): H 8.648 8.648 8.482 0.166 RESID 156 (M): N 118.403 118.403 119.779 -1.376 RESID 156 (M): HA 4.218 4.218 4.602 -0.384 RESID 156 (M): C 177.999 177.999 178.634 -0.635 RESID 156 (M): CA 59.139 59.139 58.703 0.436 RESID 156 (M): CB 33.131 33.131 32.670 0.461 RESID 156 (M): H 8.511 8.511 8.091 0.420 RESID 157 (Q): N 120.125 120.125 120.763 -0.638 RESID 157 (Q): HA 4.214 4.214 4.160 0.054 RESID 157 (Q): C 179.832 179.832 178.305 1.527 RESID 157 (Q): CA 59.096 59.096 58.789 0.307 RESID 157 (Q): CB 28.500 28.500 28.143 0.357 RESID 157 (Q): H 7.428 7.428 7.721 -0.293 RESID 158 (L): N 119.948 119.948 119.943 0.005 RESID 158 (L): HA 4.010 4.010 3.900 0.110 RESID 158 (L): C 178.184 178.184 179.072 -0.888 RESID 158 (L): CA 57.949 57.949 57.963 -0.014 RESID 158 (L): CB 42.155 42.155 41.458 0.697 RESID 158 (L): H 8.605 8.605 8.691 -0.086 RESID 159 (E): N 121.338 121.338 119.412 1.926 RESID 159 (E): HA 3.649 3.649 3.898 -0.249 RESID 159 (E): C 178.262 178.262 179.065 -0.803 RESID 159 (E): CA 60.368 60.368 59.764 0.604 RESID 159 (E): CB 29.903 29.903 29.220 0.683 RESID 159 (E): H 8.958 8.958 8.381 0.577 RESID 160 (D): N 118.294 118.294 120.230 -1.936 RESID 160 (D): HA 4.345 4.345 4.449 -0.104 RESID 160 (D): C 179.444 179.444 178.706 0.738 RESID 160 (D): CA 57.459 57.459 57.026 0.433 RESID 160 (D): CB 40.550 40.550 41.205 -0.655 RESID 160 (D): H 8.141 8.141 7.848 0.292 RESID 161 (L): N 122.359 122.359 121.239 1.120 RESID 161 (L): HA 4.121 4.121 3.972 0.149 RESID 161 (L): C 180.241 180.241 179.214 1.027 RESID 161 (L): CA 58.595 58.595 57.998 0.597 RESID 161 (L): CB 42.630 42.630 42.226 0.404 RESID 161 (L): H 8.103 8.103 8.409 -0.306 RESID 162 (V): N 120.495 120.495 117.910 2.585 RESID 162 (V): HA 3.450 3.450 3.709 -0.259 RESID 162 (V): C 178.671 178.671 177.051 1.620 RESID 162 (V): CA 67.731 67.731 65.505 2.226 RESID 162 (V): CB 31.807 31.807 31.927 -0.120 RESID 162 (V): H 8.832 8.832 8.443 0.389 RESID 163 (R): N 119.183 119.183 120.140 -0.957 RESID 163 (R): HA 4.525 4.525 4.418 0.107 RESID 163 (R): C 166.849 166.849 179.006 -12.157 RESID 163 (R): CA 59.766 59.766 59.609 0.157 RESID 163 (R): CB 30.068 30.068 29.963 0.105 RESID 163 (R): H 8.540 8.540 7.801 0.739 RESID 164 (S): N 118.241 118.241 116.717 1.524 RESID 164 (S): HA 4.327 4.327 4.253 0.074 RESID 164 (S): C 175.629 175.629 175.849 -0.220 RESID 164 (S): CA 61.533 61.533 61.440 0.093 RESID 164 (S): CB 62.569 62.569 62.987 -0.418 RESID 164 (S): H 8.370 8.370 7.848 0.522 RESID 165 (L): N 121.488 121.488 119.351 2.137 RESID 165 (L): HA 4.292 4.292 4.265 0.027 RESID 165 (L): C 176.511 176.511 176.808 -0.297 RESID 165 (L): CA 54.762 54.762 54.952 -0.190 RESID 165 (L): CB 43.578 43.578 41.633 1.945 RESID 165 (L): H 7.284 7.284 7.296 -0.012 RESID 166 (G): N 106.004 106.004 105.302 0.702 RESID 166 (G): C 173.663 173.663 173.925 -0.262 RESID 166 (G): CA 44.759 44.759 45.384 -0.625 RESID 166 (G): H 7.894 7.894 7.776 0.118 RESID 167 (H): N 119.094 119.094 117.834 1.260 RESID 167 (H): HA 5.035 5.035 5.337 -0.302 RESID 167 (H): C 174.072 174.072 173.741 0.331 RESID 167 (H): CA 55.259 55.259 54.653 0.606 RESID 167 (H): CB 32.622 32.622 32.416 0.206 RESID 167 (H): H 7.023 7.023 7.750 -0.727 RESID 168 (D): N 118.751 118.751 119.048 -0.297 RESID 168 (D): HA 5.031 5.031 5.004 0.027 RESID 168 (D): C 175.156 175.156 174.982 0.174 RESID 168 (D): CA 52.554 52.554 52.026 0.528 RESID 168 (D): CB 44.032 44.032 44.519 -0.487 RESID 168 (D): H 8.507 8.507 8.871 -0.364 RESID 169 (I): N 120.694 120.694 119.838 0.856 RESID 169 (I): HA 4.634 4.634 4.519 0.115 RESID 169 (I): C 176.435 176.435 175.982 0.453 RESID 169 (I): CA 58.223 58.223 59.715 -1.492 RESID 169 (I): CB 37.254 37.254 38.172 -0.918 RESID 169 (I): H 8.907 8.907 8.446 0.461 RESID 170 (A): N 131.903 131.903 129.461 2.442 RESID 170 (A): HA 4.232 4.232 4.902 -0.670 RESID 170 (A): C 177.231 177.231 177.060 0.171 RESID 170 (A): CA 52.666 52.666 52.240 0.426 RESID 170 (A): CB 19.713 19.713 20.802 -1.089 RESID 170 (A): H 9.123 9.123 8.841 0.282 RESID 171 (G): N 102.879 102.879 103.816 -0.937 RESID 171 (G): C 170.564 170.564 171.517 -0.953 RESID 171 (G): CA 44.739 44.739 45.128 -0.389 RESID 171 (G): H 7.147 7.147 7.358 -0.211 RESID 172 (T): N 112.386 112.386 113.225 -0.839 RESID 172 (T): HA 5.365 5.365 5.208 0.157 RESID 172 (T): C 173.404 173.404 173.369 0.035 RESID 172 (T): CA 59.777 59.777 60.252 -0.475 RESID 172 (T): CB 70.548 70.548 70.962 -0.414 RESID 172 (T): H 8.192 8.192 8.284 -0.092 RESID 173 (A): N 124.898 124.898 127.953 -3.055 RESID 173 (A): HA 4.742 4.742 4.768 -0.026 RESID 173 (A): C 174.821 174.821 175.550 -0.729 RESID 173 (A): CA 50.742 50.742 51.571 -0.829 RESID 173 (A): CB 22.414 22.414 21.624 0.790 RESID 173 (A): H 8.978 8.978 8.941 0.037 RESID 174 (A): N 120.742 120.742 123.742 -3.000 RESID 174 (A): HA 4.311 4.311 4.400 -0.089 RESID 174 (A): C 175.031 175.031 176.197 -1.166 RESID 174 (A): CA 51.389 51.389 53.278 -1.889 RESID 174 (A): CB 21.526 21.526 19.075 2.451 RESID 174 (A): H 8.696 8.696 8.715 -0.019 RESID 175 (T): N 103.075 103.075 106.884 -3.809 RESID 175 (T): HA 4.440 4.440 4.655 -0.215 RESID 175 (T): C 173.587 173.587 174.404 -0.817 RESID 175 (T): CA 59.317 59.317 58.983 0.334 RESID 175 (T): CB 73.424 73.424 72.124 1.300 RESID 175 (T): H 7.169 7.169 7.158 0.011 RESID 176 (R): N 124.671 124.671 121.728 2.943 RESID 176 (R): HA 3.797 3.797 4.123 -0.326 RESID 176 (R): C 177.830 177.830 177.709 0.121 RESID 176 (R): CA 59.852 59.852 60.170 -0.318 RESID 176 (R): CB 31.614 31.614 30.440 1.174 RESID 176 (R): H 8.790 8.790 8.428 0.362 RESID 177 (T): N 116.553 116.553 115.483 1.070 RESID 177 (T): HA 3.931 3.931 3.988 -0.057 RESID 177 (T): C 176.711 176.711 176.370 0.341 RESID 177 (T): CA 66.718 66.718 66.525 0.193 RESID 177 (T): CB 68.840 68.840 68.378 0.462 RESID 177 (T): H 8.855 8.855 8.405 0.450 RESID 178 (Q): N 119.534 119.534 120.658 -1.124 RESID 178 (Q): HA 4.184 4.184 4.046 0.138 RESID 178 (Q): C 179.349 179.349 178.156 1.193 RESID 178 (Q): CA 58.844 58.844 58.720 0.124 RESID 178 (Q): CB 28.925 28.925 28.519 0.406 RESID 178 (Q): H 7.977 7.977 7.685 0.292 RESID 179 (A): N 124.380 124.380 122.825 1.555 RESID 179 (A): HA 3.844 3.844 3.978 -0.134 RESID 179 (A): C 177.875 177.875 179.730 -1.855 RESID 179 (A): CA 55.636 55.636 55.307 0.329 RESID 179 (A): CB 17.738 17.738 17.986 -0.248 RESID 179 (A): H 8.059 8.059 7.648 0.411 RESID 180 (Q): N 117.680 117.680 117.322 0.358 RESID 180 (Q): HA 3.967 3.967 3.897 0.070 RESID 180 (Q): C 179.868 179.868 178.893 0.975 RESID 180 (Q): CA 58.799 58.799 59.139 -0.340 RESID 180 (Q): CB 27.969 27.969 28.634 -0.665 RESID 180 (Q): H 7.906 7.906 8.047 -0.141 RESID 181 (E): N 119.073 119.073 119.455 -0.382 RESID 181 (E): HA 4.017 4.017 4.087 -0.070 RESID 181 (E): C 179.128 179.128 178.773 0.355 RESID 181 (E): CA 58.951 58.951 58.893 0.058 RESID 181 (E): CB 29.706 29.706 29.296 0.410 RESID 181 (E): H 8.000 8.000 8.103 -0.103 RESID 182 (A): N 121.523 121.523 122.379 -0.856 RESID 182 (A): HA 4.178 4.178 4.055 0.123 RESID 182 (A): C 181.080 181.080 179.610 1.470 RESID 182 (A): CA 55.304 55.304 55.452 -0.148 RESID 182 (A): CB 18.519 18.519 18.646 -0.127 RESID 182 (A): H 8.129 8.129 8.273 -0.144 RESID 183 (V): N 115.121 115.121 115.803 -0.682 RESID 183 (V): HA 4.338 4.338 4.586 -0.248 RESID 183 (V): C 176.212 176.212 177.462 -1.250 RESID 183 (V): CA 63.837 63.837 64.082 -0.245 RESID 183 (V): CB 31.623 31.623 31.432 0.191 RESID 183 (V): H 7.878 7.878 7.715 0.163 RESID 184 (A): N 120.894 120.894 121.042 -0.148 RESID 184 (A): HA 4.192 4.192 4.149 0.043 RESID 184 (A): C 179.232 179.232 178.742 0.490 RESID 184 (A): CA 53.883 53.883 54.263 -0.380 RESID 184 (A): CB 18.519 18.519 18.827 -0.308 RESID 184 (A): H 7.390 7.390 7.875 -0.485 RESID 185 (K): N 116.551 116.551 116.672 -0.121 RESID 185 (K): HA 4.228 4.228 4.323 -0.095 RESID 185 (K): C 176.737 176.737 176.816 -0.079 RESID 185 (K): CA 57.988 57.988 57.426 0.562 RESID 185 (K): CB 33.779 33.779 33.691 0.087 RESID 185 (K): H 7.263 7.263 7.612 -0.349 RESID 186 (E): N 119.167 119.167 119.534 -0.367 RESID 186 (E): HA 4.298 4.298 4.439 -0.141 RESID 186 (E): C 173.007 173.007 174.365 -1.358 RESID 186 (E): CA 55.551 55.551 55.374 0.177 RESID 186 (E): CB 32.828 32.828 32.872 -0.044 RESID 186 (E): H 7.798 7.798 8.400 -0.602 RESID 187 (K): N 126.758 126.758 126.768 -0.010 RESID 187 (K): HA 4.107 4.107 4.389 -0.282 RESID 187 (K): CA 54.033 54.033 53.547 0.486 RESID 187 (K): CB 32.495 32.495 32.276 0.219 RESID 187 (K): H 8.374 8.374 8.508 -0.134 RESID 188 (P): HA 4.513 4.513 4.668 -0.155 RESID 188 (P): C 175.011 175.011 176.352 -1.341 RESID 188 (P): CA 62.047 62.047 62.173 -0.126 RESID 188 (P): CB 32.894 32.894 32.968 -0.074 RESID 189 (G): N 106.410 106.410 108.502 -2.092 RESID 189 (G): C 172.966 172.966 173.247 -0.281 RESID 189 (G): CA 44.584 44.584 45.012 -0.428 RESID 189 (G): H 8.805 8.805 8.838 -0.033 RESID 190 (L): N 117.555 117.555 118.939 -1.384 RESID 190 (L): HA 4.451 4.451 5.010 -0.559 RESID 190 (L): C 173.638 173.638 173.907 -0.269 RESID 190 (L): CA 54.929 54.929 54.843 0.086 RESID 190 (L): CB 44.702 44.702 45.693 -0.991 RESID 190 (L): H 7.198 7.198 7.198 0.000 RESID 191 (V): N 126.262 126.262 122.664 3.598 RESID 191 (V): HA 4.893 4.893 4.870 0.023 RESID 191 (V): C 173.150 173.150 173.803 -0.653 RESID 191 (V): CA 60.780 60.780 60.704 0.076 RESID 191 (V): CB 35.013 35.013 35.196 -0.183 RESID 191 (V): H 8.219 8.219 8.877 -0.658 RESID 192 (L): N 128.115 128.115 125.987 2.128 RESID 192 (L): HA 5.109 5.109 5.537 -0.428 RESID 192 (L): C 175.079 175.079 175.238 -0.159 RESID 192 (L): CA 53.229 53.229 52.492 0.737 RESID 192 (L): CB 41.659 41.659 45.095 -3.436 RESID 192 (L): H 8.764 8.764 9.045 -0.281 RESID 193 (A): N 125.628 125.628 123.701 1.927 RESID 193 (A): HA 5.128 5.128 5.371 -0.243 RESID 193 (A): C 174.921 174.921 175.152 -0.231 RESID 193 (A): CA 51.887 51.887 51.239 0.648 RESID 193 (A): CB 22.181 22.181 22.749 -0.568 RESID 193 (A): H 8.931 8.931 8.370 0.561 RESID 194 (D): N 124.084 124.084 120.286 3.798 RESID 194 (D): HA 5.387 5.387 5.504 -0.117 RESID 194 (D): C 173.671 173.671 177.237 -3.566 RESID 194 (D): CA 52.041 52.041 51.643 0.398 RESID 194 (D): CB 44.040 44.040 44.179 -0.139 RESID 194 (D): H 8.505 8.505 8.178 0.327 RESID 195 (I): N 117.147 117.147 119.460 -2.313 RESID 195 (I): HA 4.068 4.068 4.180 -0.112 RESID 195 (I): C 176.745 176.745 176.930 -0.185 RESID 195 (I): CA 65.553 65.553 62.148 3.405 RESID 195 (I): CB 39.109 39.109 38.532 0.577 RESID 195 (I): H 9.353 9.353 8.361 0.992 RESID 196 (Q): N 121.376 121.376 121.269 0.107 RESID 196 (Q): HA 4.553 4.553 4.492 0.061 RESID 196 (Q): C 174.436 174.436 175.502 -1.066 RESID 196 (Q): CA 56.069 56.069 55.264 0.805 RESID 196 (Q): CB 28.371 28.371 28.914 -0.543 RESID 196 (Q): H 8.454 8.454 8.205 0.249 RESID 197 (L): N 127.637 127.637 125.508 2.129 RESID 197 (L): HA 4.655 4.655 4.441 0.214 RESID 197 (L): C 180.172 180.172 177.969 2.203 RESID 197 (L): CA 54.928 54.928 53.900 1.028 RESID 197 (L): CB 38.236 38.236 42.859 -4.623 RESID 197 (L): H 7.751 7.751 8.230 -0.479 RESID 198 (A): N 119.033 119.033 124.044 -5.011 RESID 198 (A): HA 4.112 4.112 4.112 -0.000 RESID 198 (A): C 178.275 178.275 178.226 0.049 RESID 198 (A): CA 56.750 56.750 54.880 1.870 RESID 198 (A): CB 20.333 20.333 18.777 1.556 RESID 198 (A): H 7.753 7.753 8.906 -1.153 RESID 199 (D): N 113.794 113.794 117.130 -3.336 RESID 199 (D): HA 4.746 4.746 4.509 0.237 RESID 199 (D): C 177.074 177.074 177.311 -0.237 RESID 199 (D): CA 52.247 52.247 54.461 -2.213 RESID 199 (D): CB 40.258 40.258 41.326 -1.068 RESID 199 (D): H 8.590 8.590 8.155 0.435 RESID 200 (G): N 107.706 107.706 106.343 1.363 RESID 200 (G): C 174.375 174.375 174.187 0.188 RESID 200 (G): CA 45.253 45.253 45.206 0.047 RESID 200 (G): H 7.755 7.755 7.816 -0.061 RESID 201 (S): N 115.397 115.397 114.539 0.858 RESID 201 (S): HA 4.333 4.333 4.514 -0.181 RESID 201 (S): C 172.199 172.199 173.814 -1.615 RESID 201 (S): CA 58.962 58.962 57.523 1.439 RESID 201 (S): CB 64.008 64.008 64.588 -0.580 RESID 201 (S): H 7.837 7.837 7.727 0.110 RESID 202 (S): N 111.618 111.618 117.264 -5.646 RESID 202 (S): HA 5.530 5.530 5.235 0.295 RESID 202 (S): C 177.991 177.991 176.833 1.158 RESID 202 (S): CA 54.380 54.380 56.585 -2.205 RESID 202 (S): CB 64.986 64.986 64.513 0.473 RESID 202 (S): H 8.845 8.845 8.712 0.133 RESID 203 (G): N 118.568 118.568 115.206 3.362 RESID 203 (G): C 176.129 176.129 175.823 0.306 RESID 203 (G): CA 46.211 46.211 46.939 -0.728 RESID 203 (G): H 11.030 11.030 9.223 1.807 RESID 204 (I): N 119.896 119.896 121.515 -1.619 RESID 204 (I): HA 3.749 3.749 4.015 -0.266 RESID 204 (I): C 177.985 177.985 177.223 0.762 RESID 204 (I): CA 66.116 66.116 65.294 0.822 RESID 204 (I): CB 38.216 38.216 37.597 0.619 RESID 204 (I): H 8.056 8.056 7.574 0.482 RESID 205 (D): N 119.187 119.187 120.652 -1.465 RESID 205 (D): HA 4.386 4.386 4.547 -0.161 RESID 205 (D): C 177.677 177.677 178.585 -0.908 RESID 205 (D): CA 57.136 57.136 57.967 -0.830 RESID 205 (D): CB 39.672 39.672 40.508 -0.836 RESID 205 (D): H 6.743 6.743 7.653 -0.910 RESID 206 (A): N 119.203 119.203 123.056 -3.853 RESID 206 (A): HA 4.390 4.390 4.309 0.081 RESID 206 (A): C 179.159 179.159 179.766 -0.607 RESID 206 (A): CA 54.400 54.400 54.950 -0.550 RESID 206 (A): CB 18.530 18.530 18.660 -0.130 RESID 206 (A): H 8.046 8.046 7.701 0.345 RESID 207 (V): N 117.439 117.439 118.963 -1.524 RESID 207 (V): HA 3.448 3.448 3.529 -0.081 RESID 207 (V): C 177.561 177.561 178.151 -0.590 RESID 207 (V): CA 67.581 67.581 67.176 0.405 RESID 207 (V): CB 31.701 31.701 31.567 0.134 RESID 207 (V): H 8.143 8.143 8.120 0.023 RESID 208 (E): N 121.267 121.267 119.633 1.634 RESID 208 (E): HA 3.960 3.960 3.947 0.013 RESID 208 (E): C 180.253 180.253 179.232 1.021 RESID 208 (E): CA 60.142 60.142 59.566 0.577 RESID 208 (E): CB 28.984 28.984 29.240 -0.256 RESID 208 (E): H 8.269 8.269 8.353 -0.084 RESID 209 (D): N 120.452 120.452 120.146 0.306 RESID 209 (D): HA 4.225 4.225 4.350 -0.125 RESID 209 (D): C 179.720 179.720 178.084 1.636 RESID 209 (D): CA 57.255 57.255 57.030 0.225 RESID 209 (D): CB 40.434 40.434 40.355 0.079 RESID 209 (D): H 8.406 8.406 7.870 0.536 RESID 210 (I): N 122.144 122.144 118.829 3.315 RESID 210 (I): HA 3.484 3.484 3.531 -0.047 RESID 210 (I): C 177.600 177.600 177.856 -0.256 RESID 210 (I): CA 66.071 66.071 64.773 1.298 RESID 210 (I): CB 38.759 38.759 38.156 0.603 RESID 210 (I): H 7.691 7.691 7.355 0.336 RESID 211 (L): N 119.458 119.458 117.982 1.476 RESID 211 (L): HA 4.912 4.912 4.399 0.513 RESID 211 (L): C 174.437 174.437 178.834 -4.397 RESID 211 (L): CA 56.148 56.148 56.641 -0.493 RESID 211 (L): CB 41.300 41.300 41.680 -0.380 RESID 211 (L): H 8.921 8.921 8.478 0.443 RESID 212 (G): N 104.269 104.269 104.467 -0.198 RESID 212 (G): C 174.184 174.184 174.502 -0.318 RESID 212 (G): CA 45.883 45.883 45.831 0.052 RESID 212 (G): H 7.728 7.728 7.809 -0.081 RESID 213 (Q): N 118.283 118.283 118.530 -0.247 RESID 213 (Q): HA 4.262 4.262 4.356 -0.094 RESID 213 (Q): C 175.443 175.443 175.701 -0.258 RESID 213 (Q): CA 56.735 56.735 56.370 0.365 RESID 213 (Q): CB 31.736 31.736 30.462 1.274 RESID 213 (Q): H 7.829 7.829 7.600 0.229 RESID 214 (F): N 117.348 117.348 119.065 -1.717 RESID 214 (F): HA 4.784 4.784 4.827 -0.043 RESID 214 (F): C 172.379 172.379 174.878 -2.499 RESID 214 (F): CA 55.637 55.637 55.308 0.329 RESID 214 (F): CB 41.110 41.110 40.751 0.359 RESID 214 (F): H 8.333 8.333 8.198 0.135 RESID 215 (D): N 118.416 118.416 118.356 0.060 RESID 215 (D): HA 4.744 4.744 4.771 -0.027 RESID 215 (D): C 175.595 175.595 174.485 1.110 RESID 215 (D): CA 54.144 54.144 53.287 0.857 RESID 215 (D): CB 41.347 41.347 40.661 0.686 RESID 215 (D): H 8.277 8.277 8.701 -0.424 RESID 216 (V): N 121.240 121.240 122.096 -0.856 RESID 216 (V): HA 4.724 4.724 4.358 0.366 RESID 216 (V): CA 57.710 57.710 58.971 -1.261 RESID 216 (V): CB 34.908 34.908 33.554 1.353 RESID 216 (V): H 6.952 6.952 7.951 -0.999 RESID 217 (P): HA 4.573 4.573 4.530 0.043 RESID 217 (P): C 175.090 175.090 174.932 0.158 RESID 217 (P): CA 62.826 62.826 62.810 0.016 RESID 217 (P): CB 31.918 31.918 32.209 -0.291 RESID 218 (V): N 120.582 120.582 122.366 -1.784 RESID 218 (V): HA 4.817 4.817 4.802 0.015 RESID 218 (V): C 174.878 174.878 175.116 -0.238 RESID 218 (V): CA 59.860 59.860 61.541 -1.681 RESID 218 (V): CB 35.950 35.950 34.834 1.115 RESID 218 (V): H 8.107 8.107 8.389 -0.282 RESID 219 (I): N 125.822 125.822 124.616 1.206 RESID 219 (I): HA 4.440 4.440 4.453 -0.013 RESID 219 (I): C 175.690 175.690 174.472 1.218 RESID 219 (I): CA 59.507 59.507 59.965 -0.458 RESID 219 (I): CB 40.480 40.480 40.388 0.092 RESID 219 (I): H 8.845 8.845 8.932 -0.087 RESID 220 (F): N 126.126 126.126 126.958 -0.832 RESID 220 (F): HA 5.320 5.320 5.121 0.199 RESID 220 (F): C 175.260 175.260 175.176 0.084 RESID 220 (F): CA 58.438 58.438 57.029 1.409 RESID 220 (F): CB 41.983 41.983 40.633 1.350 RESID 220 (F): H 8.103 8.103 8.650 -0.547 RESID 221 (I): N 124.840 124.840 125.368 -0.528 RESID 221 (I): HA 5.361 5.361 5.377 -0.016 RESID 221 (I): C 175.464 175.464 175.324 0.140 RESID 221 (I): CA 60.751 60.751 60.397 0.354 RESID 221 (I): CB 37.966 37.966 39.155 -1.189 RESID 221 (I): H 8.420 8.420 8.932 -0.512 RESID 222 (T): N 115.843 115.843 119.997 -4.154 RESID 222 (T): HA 5.722 5.722 5.155 0.567 RESID 222 (T): C 172.587 172.587 173.475 -0.888 RESID 222 (T): CA 58.885 58.885 60.067 -1.182 RESID 222 (T): CB 69.908 69.908 71.457 -1.549 RESID 222 (T): H 8.005 8.005 8.844 -0.839 RESID 223 (A): N 131.836 131.836 126.497 5.339 RESID 223 (A): HA 4.498 4.498 4.529 -0.031 RESID 223 (A): C 176.059 176.059 176.318 -0.259 RESID 223 (A): CA 52.033 52.033 51.529 0.504 RESID 223 (A): CB 19.680 19.680 19.507 0.173 RESID 223 (A): H 9.495 9.495 8.702 0.793 RESID 224 (Y): N 119.898 119.898 118.435 1.463 RESID 224 (Y): HA 5.250 5.250 4.867 0.383 RESID 224 (Y): CA 55.300 55.300 54.521 0.779 RESID 224 (Y): CB 38.830 38.830 37.581 1.249 RESID 224 (Y): H 9.707 9.707 7.399 2.308 RESID 225 (P): HA 3.880 3.880 4.252 -0.372 RESID 225 (P): C 177.772 177.772 178.253 -0.481 RESID 225 (P): CA 65.160 65.160 65.364 -0.204 RESID 225 (P): CB 32.014 32.014 31.704 0.310 RESID 226 (E): N 119.771 119.771 117.189 2.582 RESID 226 (E): HA 4.102 4.102 4.056 0.046 RESID 226 (E): C 178.637 178.637 177.966 0.671 RESID 226 (E): CA 59.149 59.149 58.861 0.288 RESID 226 (E): CB 27.440 27.440 28.225 -0.785 RESID 226 (E): H 10.146 10.146 8.740 1.406 RESID 227 (R): N 119.678 119.678 119.007 0.671 RESID 227 (R): HA 4.096 4.096 4.108 -0.012 RESID 227 (R): C 176.804 176.804 177.245 -0.441 RESID 227 (R): CA 58.118 58.118 57.663 0.455 RESID 227 (R): CB 30.062 30.062 30.039 0.023 RESID 227 (R): H 7.952 7.952 7.542 0.410 RESID 228 (L): N 116.682 116.682 118.164 -1.482 RESID 228 (L): HA 4.133 4.133 4.211 -0.078 RESID 228 (L): C 177.198 177.198 178.284 -1.086 RESID 228 (L): CA 55.209 55.209 56.218 -1.009 RESID 228 (L): CB 43.142 43.142 42.315 0.827 RESID 228 (L): H 7.633 7.633 8.059 -0.426 RESID 229 (L): N 120.432 120.432 117.800 2.632 RESID 229 (L): HA 4.552 4.552 4.136 0.416 RESID 229 (L): C 176.861 176.861 176.791 0.070 RESID 229 (L): CA 54.065 54.065 56.150 -2.085 RESID 229 (L): CB 41.061 41.061 41.556 -0.494 RESID 229 (L): H 7.299 7.299 7.235 0.064 RESID 230 (T): N 111.061 111.061 110.648 0.413 RESID 230 (T): HA 4.320 4.320 4.450 -0.130 RESID 230 (T): C 175.564 175.564 173.361 2.203 RESID 230 (T): CA 61.865 61.865 61.627 0.238 RESID 230 (T): CB 69.888 69.888 70.296 -0.408 RESID 230 (T): H 7.474 7.474 7.204 0.270 RESID 231 (G): N 110.256 110.256 115.486 -5.230 RESID 231 (G): C 174.123 174.123 173.292 0.831 RESID 231 (G): CA 45.731 45.731 45.883 -0.152 RESID 231 (G): H 8.595 8.595 8.755 -0.160 RESID 232 (D): N 118.907 118.907 119.020 -0.113 RESID 232 (D): HA 4.557 4.557 4.638 -0.081 RESID 232 (D): C 175.125 175.125 174.941 0.184 RESID 232 (D): CA 54.330 54.330 54.536 -0.206 RESID 232 (D): CB 40.764 40.764 41.324 -0.560 RESID 232 (D): H 8.237 8.237 8.401 -0.164 RESID 233 (R): N 118.957 118.957 121.619 -2.662 RESID 233 (R): HA 4.665 4.665 4.916 -0.251 RESID 233 (R): CA 53.839 53.839 53.648 0.191 RESID 233 (R): CB 30.931 30.931 28.221 2.709 RESID 233 (R): H 7.531 7.531 8.216 -0.685 RESID 234 (P): HA 4.390 4.390 4.365 0.025 RESID 234 (P): C 176.481 176.481 176.971 -0.490 RESID 234 (P): CA 62.730 62.730 62.730 0.000 RESID 234 (P): CB 32.092 32.092 32.151 -0.059 RESID 235 (E): N 123.188 123.188 119.282 3.906 RESID 235 (E): HA 4.220 4.220 4.254 -0.034 RESID 235 (E): CA 55.405 55.405 55.693 -0.288 RESID 235 (E): CB 28.910 28.910 29.492 -0.582 RESID 235 (E): H 8.640 8.640 8.440 0.200 RESID 236 (P): HA 4.573 4.573 4.537 0.036 RESID 236 (P): C 176.313 176.313 176.997 -0.684 RESID 236 (P): CA 62.515 62.515 62.745 -0.230 RESID 236 (P): CB 31.870 31.870 32.306 -0.436 RESID 237 (T): N 118.410 118.410 114.680 3.730 RESID 237 (T): HA 3.808 3.808 4.002 -0.194 RESID 237 (T): C 174.155 174.155 174.525 -0.370 RESID 237 (T): CA 65.241 65.241 65.060 0.181 RESID 237 (T): CB 69.379 69.379 69.020 0.359 RESID 237 (T): H 8.094 8.094 8.497 -0.403 RESID 238 (Y): N 118.020 118.020 118.898 -0.878 RESID 238 (Y): HA 4.978 4.978 4.734 0.244 RESID 238 (Y): C 173.745 173.745 173.876 -0.131 RESID 238 (Y): CA 56.602 56.602 57.618 -1.016 RESID 238 (Y): CB 41.128 41.128 40.734 0.393 RESID 238 (Y): H 8.397 8.397 8.199 0.198 RESID 239 (L): N 127.038 127.038 125.367 1.671 RESID 239 (L): HA 5.220 5.220 5.376 -0.156 RESID 239 (L): C 174.452 174.452 175.146 -0.694 RESID 239 (L): CA 54.395 54.395 54.350 0.045 RESID 239 (L): CB 45.258 45.258 45.242 0.016 RESID 239 (L): H 8.665 8.665 8.679 -0.014 RESID 240 (V): N 129.938 129.938 127.545 2.393 RESID 240 (V): HA 4.335 4.335 4.536 -0.201 RESID 240 (V): C 174.425 174.425 175.084 -0.659 RESID 240 (V): CA 61.176 61.176 61.161 0.015 RESID 240 (V): CB 34.295 34.295 34.013 0.282 RESID 240 (V): H 9.692 9.692 9.378 0.314 RESID 241 (T): N 116.880 116.880 119.996 -3.116 RESID 241 (T): HA 5.040 5.040 5.301 -0.261 RESID 241 (T): C 175.085 175.085 174.639 0.446 RESID 241 (T): CA 60.680 60.680 60.720 -0.040 RESID 241 (T): CB 69.481 69.481 69.940 -0.459 RESID 241 (T): H 8.116 8.116 8.522 -0.406 RESID 242 (K): N 120.868 120.868 123.620 -2.752 RESID 242 (K): HA 4.419 4.419 4.866 -0.447 RESID 242 (K): CA 53.910 53.910 53.989 -0.079 RESID 242 (K): CB 34.800 34.800 32.814 1.986 RESID 242 (K): H 7.388 7.388 8.239 -0.851 RESID 243 (P): HA 4.435 4.435 4.298 0.137 RESID 243 (P): C 175.886 175.886 175.864 0.022 RESID 243 (P): CA 62.162 62.162 62.554 -0.392 RESID 243 (P): CB 34.322 34.322 31.968 2.354 RESID 244 (F): N 118.983 118.983 119.292 -0.309 RESID 244 (F): HA 5.286 5.286 5.085 0.201 RESID 244 (F): C 175.356 175.356 175.416 -0.060 RESID 244 (F): CA 54.426 54.426 55.845 -1.419 RESID 244 (F): CB 41.931 41.931 40.377 1.554 RESID 244 (F): H 7.917 7.917 7.374 0.543 RESID 245 (Q): N 119.327 119.327 120.969 -1.642 RESID 245 (Q): HA 4.720 4.720 4.571 0.149 RESID 245 (Q): C 177.795 177.795 176.686 1.109 RESID 245 (Q): CA 53.735 53.735 54.704 -0.969 RESID 245 (Q): CB 30.130 30.130 30.614 -0.484 RESID 245 (Q): H 8.875 8.875 8.599 0.276 RESID 246 (E): N 125.553 125.553 124.862 0.691 RESID 246 (E): HA 3.825 3.825 3.998 -0.173 RESID 246 (E): C 178.576 178.576 178.303 0.273 RESID 246 (E): CA 61.236 61.236 60.098 1.138 RESID 246 (E): CB 29.500 29.500 29.406 0.094 RESID 246 (E): H 9.501 9.501 9.271 0.230 RESID 247 (S): N 113.406 113.406 114.721 -1.315 RESID 247 (S): HA 4.050 4.050 4.280 -0.230 RESID 247 (S): C 176.709 176.709 176.668 0.041 RESID 247 (S): CA 61.710 61.710 61.488 0.222 RESID 247 (S): CB 61.442 61.442 62.692 -1.250 RESID 247 (S): H 8.873 8.873 8.319 0.554 RESID 248 (T): N 119.319 119.319 119.559 -0.240 RESID 248 (T): HA 4.090 4.090 4.058 0.032 RESID 248 (T): C 177.370 177.370 176.738 0.632 RESID 248 (T): CA 65.590 65.590 65.952 -0.362 RESID 248 (T): CB 68.582 68.582 68.370 0.213 RESID 248 (T): H 7.352 7.352 8.086 -0.734 RESID 249 (V): N 123.167 123.167 121.842 1.325 RESID 249 (V): HA 3.266 3.266 3.451 -0.185 RESID 249 (V): C 176.866 176.866 177.558 -0.692 RESID 249 (V): CA 67.641 67.641 67.233 0.409 RESID 249 (V): CB 31.290 31.290 31.265 0.026 RESID 249 (V): H 7.469 7.469 8.341 -0.872 RESID 250 (R): N 118.374 118.374 118.464 -0.090 RESID 250 (R): HA 3.759 3.759 3.868 -0.109 RESID 250 (R): C 178.607 178.607 178.991 -0.384 RESID 250 (R): CA 61.175 61.175 60.181 0.994 RESID 250 (R): CB 30.753 30.753 29.905 0.848 RESID 250 (R): H 8.446 8.446 8.262 0.184 RESID 251 (T): N 114.355 114.355 113.428 0.927 RESID 251 (T): HA 3.950 3.950 4.203 -0.253 RESID 251 (T): C 176.339 176.339 176.273 0.066 RESID 251 (T): CA 66.234 66.234 66.187 0.047 RESID 251 (T): CB 68.930 68.930 68.503 0.427 RESID 251 (T): H 8.340 8.340 8.359 -0.019 RESID 252 (T): N 119.251 119.251 118.835 0.416 RESID 252 (T): HA 3.940 3.940 4.168 -0.228 RESID 252 (T): C 175.333 175.333 176.080 -0.747 RESID 252 (T): CA 67.744 67.744 66.495 1.250 RESID 252 (T): CB 67.891 67.891 68.558 -0.667 RESID 252 (T): H 7.935 7.935 7.597 0.338 RESID 253 (I): N 121.428 121.428 121.813 -0.385 RESID 253 (I): HA 3.211 3.211 3.460 -0.249 RESID 253 (I): C 176.478 176.478 177.267 -0.789 RESID 253 (I): CA 66.695 66.695 64.988 1.707 RESID 253 (I): CB 37.696 37.696 37.706 -0.010 RESID 253 (I): H 8.262 8.262 8.270 -0.008 RESID 254 (S): N 112.268 112.268 113.598 -1.330 RESID 254 (S): HA 4.004 4.004 4.251 -0.247 RESID 254 (S): C 176.881 176.881 175.881 1.000 RESID 254 (S): CA 62.729 62.729 61.038 1.691 RESID 254 (S): CB 62.224 62.224 62.835 -0.611 RESID 254 (S): H 7.541 7.541 7.849 -0.308 RESID 255 (Q): N 120.823 120.823 120.843 -0.020 RESID 255 (Q): HA 4.032 4.032 4.256 -0.224 RESID 255 (Q): C 177.840 177.840 177.960 -0.120 RESID 255 (Q): CA 58.907 58.907 58.280 0.627 RESID 255 (Q): CB 28.839 28.839 29.068 -0.229 RESID 255 (Q): H 8.006 8.006 7.381 0.625 RESID 256 (A): N 121.072 121.072 121.812 -0.740 RESID 256 (A): HA 3.977 3.977 4.097 -0.120 RESID 256 (A): C 179.612 179.612 178.598 1.014 RESID 256 (A): CA 54.335 54.335 54.499 -0.164 RESID 256 (A): CB 18.375 18.375 18.351 0.024 RESID 256 (A): H 8.134 8.134 7.625 0.509 RESID 257 (L): N 113.604 113.604 114.375 -0.771 RESID 257 (L): HA 4.238 4.238 4.292 -0.054 RESID 257 (L): C 177.969 177.969 177.546 0.423 RESID 257 (L): CA 55.244 55.244 54.995 0.249 RESID 257 (L): CB 41.765 41.765 41.810 -0.046 RESID 257 (L): H 7.543 7.543 7.679 -0.136 RESID 258 (F): N 120.976 120.976 120.964 0.012 RESID 258 (F): HA 4.353 4.353 4.211 0.142 RESID 258 (F): C 176.674 176.674 175.586 1.088 RESID 258 (F): CA 59.971 59.971 60.528 -0.557 RESID 258 (F): CB 39.406 39.406 41.058 -1.652 RESID 258 (F): H 7.811 7.811 7.551 0.260 RESID 259 (F): N 118.973 118.973 117.903 1.070 RESID 259 (F): HA 4.447 4.447 4.919 -0.472 RESID 259 (F): C 175.922 175.922 175.318 0.604 RESID 259 (F): CA 58.741 58.741 56.693 2.048 RESID 259 (F): CB 39.051 39.051 37.912 1.139 RESID 259 (F): H 8.063 8.063 7.967 0.096 RESID 260 (Q): N 120.280 120.280 121.132 -0.852 RESID 260 (Q): HA 4.200 4.200 4.349 -0.149 RESID 260 (Q): C 175.597 175.597 176.026 -0.429 RESID 260 (Q): CA 56.408 56.408 57.477 -1.069 RESID 260 (Q): CB 29.460 29.460 29.943 -0.483 RESID 260 (Q): H 7.779 7.779 8.343 -0.564 RESID 261 (N): N 118.743 118.743 116.587 2.156 RESID 261 (N): HA 4.710 4.710 4.900 -0.190 RESID 261 (N): C 174.821 174.821 173.369 1.452 RESID 261 (N): CA 53.285 53.285 53.321 -0.036 RESID 261 (N): CB 39.375 39.375 39.541 -0.166 RESID 261 (N): H 8.145 8.145 8.171 -0.026 RESID 262 (S): N 117.080 117.080 117.066 0.014 RESID 262 (S): HA 4.700 4.700 5.041 -0.341 RESID 262 (S): CA 56.504 56.504 56.597 -0.093 RESID 262 (S): CB 63.352 63.352 64.736 -1.384 RESID 262 (S): H 8.115 8.115 8.424 -0.309 RESID 263 (P): HA 4.486 4.486 4.655 -0.169 RESID 263 (P): C 177.114 177.114 176.267 0.847 RESID 263 (P): CA 63.435 63.435 64.014 -0.579 RESID 263 (P): CB 32.326 32.326 32.082 0.244 RESID 264 (T): N 113.992 113.992 112.837 1.155 RESID 264 (T): HA 4.308 4.308 4.381 -0.073 RESID 264 (T): C 174.137 174.137 172.564 1.573 RESID 264 (T): CA 61.855 61.855 61.596 0.259 RESID 264 (T): CB 69.866 69.866 70.238 -0.372 RESID 264 (T): H 8.133 8.133 7.533 0.600 RESID 265 (A): N 127.501 127.501 128.341 -0.840 RESID 265 (A): HA 4.411 4.411 4.666 -0.255 RESID 265 (A): C 176.579 176.579 176.730 -0.151 RESID 265 (A): CA 52.571 52.571 51.160 1.411 RESID 265 (A): CB 19.452 19.452 18.481 0.971 RESID 265 (A): H 8.221 8.221 8.680 -0.459 N HA C CA CB H RESID 140 (M): -0.322 0.174 0.215 -0.571 -0.598 0.467 RESID 141 (G): 4.446 ----- 1.003 0.739 ----- 0.498 RESID 142 (S): -2.918 0.156 -0.506 0.177 0.792 -0.269 RESID 143 (T): 2.146 0.205 -2.924 -0.963 0.715 2.029 RESID 144 (N): -5.113 0.368 1.172 -1.905 0.097 0.233 RESID 145 (V): 3.839 -0.126 0.629 1.671 -0.129 0.467 RESID 146 (L): 1.541 -0.091 -1.242 0.013 0.472 -0.224 RESID 147 (I): -0.871 0.219 -0.387 0.437 2.087 -0.770 RESID 148 (I): -0.504 0.058 -0.376 -0.852 0.574 0.500 RESID 149 (E): -1.348 -0.438 -1.116 2.003 -2.306 0.186 RESID 150 (D): -1.533 0.170 -1.215 -0.919 0.483 0.218 RESID 151 (E): 6.490 0.305 ----- -0.031 -0.189 2.272 RESID 152 (P): ----- 0.205 0.356 -0.599 0.808 ----- RESID 153 (L): -0.655 0.047 0.975 0.552 0.486 0.921 RESID 154 (I): -1.332 0.194 -0.302 -1.654 -1.026 -0.613 RESID 155 (S): -0.578 -0.261 0.085 0.266 -0.971 0.166 RESID 156 (M): -1.376 -0.384 -0.635 0.436 0.461 0.420 RESID 157 (Q): -0.638 0.054 1.527 0.307 0.357 -0.293 RESID 158 (L): 0.005 0.110 -0.888 -0.014 0.697 -0.086 RESID 159 (E): 1.926 -0.249 -0.803 0.604 0.683 0.577 RESID 160 (D): -1.936 -0.104 0.738 0.433 -0.655 0.292 RESID 161 (L): 1.120 0.149 1.027 0.597 0.404 -0.306 RESID 162 (V): 2.585 -0.259 1.620 2.226 -0.120 0.389 RESID 163 (R): -0.957 0.107 -12.157 0.157 0.105 0.739 RESID 164 (S): 1.524 0.074 -0.220 0.093 -0.418 0.522 RESID 165 (L): 2.137 0.027 -0.297 -0.190 1.945 -0.012 RESID 166 (G): 0.702 ----- -0.262 -0.625 ----- 0.118 RESID 167 (H): 1.260 -0.302 0.331 0.606 0.206 -0.727 RESID 168 (D): -0.297 0.027 0.174 0.528 -0.487 -0.364 RESID 169 (I): 0.856 0.115 0.453 -1.492 -0.918 0.461 RESID 170 (A): 2.442 -0.670 0.171 0.426 -1.089 0.282 RESID 171 (G): -0.937 ----- -0.953 -0.389 ----- -0.211 RESID 172 (T): -0.839 0.157 0.035 -0.475 -0.414 -0.092 RESID 173 (A): -3.055 -0.026 -0.729 -0.829 0.790 0.037 RESID 174 (A): -3.000 -0.089 -1.166 -1.889 2.451 -0.019 RESID 175 (T): -3.809 -0.215 -0.817 0.334 1.300 0.011 RESID 176 (R): 2.943 -0.326 0.121 -0.318 1.174 0.362 RESID 177 (T): 1.070 -0.057 0.341 0.193 0.462 0.450 RESID 178 (Q): -1.124 0.138 1.193 0.124 0.406 0.292 RESID 179 (A): 1.555 -0.134 -1.855 0.329 -0.248 0.411 RESID 180 (Q): 0.358 0.070 0.975 -0.340 -0.665 -0.141 RESID 181 (E): -0.382 -0.070 0.355 0.058 0.410 -0.103 RESID 182 (A): -0.856 0.123 1.470 -0.148 -0.127 -0.144 RESID 183 (V): -0.682 -0.248 -1.250 -0.245 0.191 0.163 RESID 184 (A): -0.148 0.043 0.490 -0.380 -0.308 -0.485 RESID 185 (K): -0.121 -0.095 -0.079 0.562 0.087 -0.349 RESID 186 (E): -0.367 -0.141 -1.358 0.177 -0.044 -0.602 RESID 187 (K): -0.010 -0.282 ----- 0.486 0.219 -0.134 RESID 188 (P): ----- -0.155 -1.341 -0.126 -0.074 ----- RESID 189 (G): -2.092 ----- -0.281 -0.428 ----- -0.033 RESID 190 (L): -1.384 -0.559 -0.269 0.086 -0.991 0.000 RESID 191 (V): 3.598 0.023 -0.653 0.076 -0.183 -0.658 RESID 192 (L): 2.128 -0.428 -0.159 0.737 -3.436 -0.281 RESID 193 (A): 1.927 -0.243 -0.231 0.648 -0.568 0.561 RESID 194 (D): 3.798 -0.117 -3.566 0.398 -0.139 0.327 RESID 195 (I): -2.313 -0.112 -0.185 3.405 0.577 0.992 RESID 196 (Q): 0.107 0.061 -1.066 0.805 -0.543 0.249 RESID 197 (L): 2.129 0.214 2.203 1.028 -4.623 -0.479 RESID 198 (A): -5.011 -0.000 0.049 1.870 1.556 -1.153 RESID 199 (D): -3.336 0.237 -0.237 -2.213 -1.068 0.435 RESID 200 (G): 1.363 ----- 0.188 0.047 ----- -0.061 RESID 201 (S): 0.858 -0.181 -1.615 1.439 -0.580 0.110 RESID 202 (S): -5.646 0.295 1.158 -2.205 0.473 0.133 RESID 203 (G): 3.362 ----- 0.306 -0.728 ----- 1.807 RESID 204 (I): -1.619 -0.266 0.762 0.822 0.619 0.482 RESID 205 (D): -1.465 -0.161 -0.908 -0.830 -0.836 -0.910 RESID 206 (A): -3.853 0.081 -0.607 -0.550 -0.130 0.345 RESID 207 (V): -1.524 -0.081 -0.590 0.405 0.134 0.023 RESID 208 (E): 1.634 0.013 1.021 0.577 -0.256 -0.084 RESID 209 (D): 0.306 -0.125 1.636 0.225 0.079 0.536 RESID 210 (I): 3.315 -0.047 -0.256 1.298 0.603 0.336 RESID 211 (L): 1.476 0.513 -4.397 -0.493 -0.380 0.443 RESID 212 (G): -0.198 ----- -0.318 0.052 ----- -0.081 RESID 213 (Q): -0.247 -0.094 -0.258 0.365 1.274 0.229 RESID 214 (F): -1.717 -0.043 -2.499 0.329 0.359 0.135 RESID 215 (D): 0.060 -0.027 1.110 0.857 0.686 -0.424 RESID 216 (V): -0.856 0.366 ----- -1.261 1.353 -0.999 RESID 217 (P): ----- 0.043 0.158 0.016 -0.291 ----- RESID 218 (V): -1.784 0.015 -0.238 -1.681 1.115 -0.282 RESID 219 (I): 1.206 -0.013 1.218 -0.458 0.092 -0.087 RESID 220 (F): -0.832 0.199 0.084 1.409 1.350 -0.547 RESID 221 (I): -0.528 -0.016 0.140 0.354 -1.189 -0.512 RESID 222 (T): -4.154 0.567 -0.888 -1.182 -1.549 -0.839 RESID 223 (A): 5.339 -0.031 -0.259 0.504 0.173 0.793 RESID 224 (Y): 1.463 0.383 ----- 0.779 1.249 2.308 RESID 225 (P): ----- -0.372 -0.481 -0.204 0.310 ----- RESID 226 (E): 2.582 0.046 0.671 0.288 -0.785 1.406 RESID 227 (R): 0.671 -0.012 -0.441 0.455 0.023 0.410 RESID 228 (L): -1.482 -0.078 -1.086 -1.009 0.827 -0.426 RESID 229 (L): 2.632 0.416 0.070 -2.085 -0.494 0.064 RESID 230 (T): 0.413 -0.130 2.203 0.238 -0.408 0.270 RESID 231 (G): -5.230 ----- 0.831 -0.152 ----- -0.160 RESID 232 (D): -0.113 -0.081 0.184 -0.206 -0.560 -0.164 RESID 233 (R): -2.662 -0.251 ----- 0.191 2.709 -0.685 RESID 234 (P): ----- 0.025 -0.490 0.000 -0.059 ----- RESID 235 (E): 3.906 -0.034 ----- -0.288 -0.582 0.200 RESID 236 (P): ----- 0.036 -0.684 -0.230 -0.436 ----- RESID 237 (T): 3.730 -0.194 -0.370 0.181 0.359 -0.403 RESID 238 (Y): -0.878 0.244 -0.131 -1.016 0.393 0.198 RESID 239 (L): 1.671 -0.156 -0.694 0.045 0.016 -0.014 RESID 240 (V): 2.393 -0.201 -0.659 0.015 0.282 0.314 RESID 241 (T): -3.116 -0.261 0.446 -0.040 -0.459 -0.406 RESID 242 (K): -2.752 -0.447 ----- -0.079 1.986 -0.851 RESID 243 (P): ----- 0.137 0.022 -0.392 2.354 ----- RESID 244 (F): -0.309 0.201 -0.060 -1.419 1.554 0.543 RESID 245 (Q): -1.642 0.149 1.109 -0.969 -0.484 0.276 RESID 246 (E): 0.691 -0.173 0.273 1.138 0.094 0.230 RESID 247 (S): -1.315 -0.230 0.041 0.222 -1.250 0.554 RESID 248 (T): -0.240 0.032 0.632 -0.362 0.213 -0.734 RESID 249 (V): 1.325 -0.185 -0.692 0.409 0.026 -0.872 RESID 250 (R): -0.090 -0.109 -0.384 0.994 0.848 0.184 RESID 251 (T): 0.927 -0.253 0.066 0.047 0.427 -0.019 RESID 252 (T): 0.416 -0.228 -0.747 1.250 -0.667 0.338 RESID 253 (I): -0.385 -0.249 -0.789 1.707 -0.010 -0.008 RESID 254 (S): -1.330 -0.247 1.000 1.691 -0.611 -0.308 RESID 255 (Q): -0.020 -0.224 -0.120 0.627 -0.229 0.625 RESID 256 (A): -0.740 -0.120 1.014 -0.164 0.024 0.509 RESID 257 (L): -0.771 -0.054 0.423 0.249 -0.046 -0.136 RESID 258 (F): 0.012 0.142 1.088 -0.557 -1.652 0.260 RESID 259 (F): 1.070 -0.472 0.604 2.048 1.139 0.096 RESID 260 (Q): -0.852 -0.149 -0.429 -1.069 -0.483 -0.564 RESID 261 (N): 2.156 -0.190 1.452 -0.036 -0.166 -0.026 RESID 262 (S): 0.014 -0.341 ----- -0.093 -1.384 -0.309 RESID 263 (P): ----- -0.169 0.847 -0.579 0.244 ----- RESID 264 (T): 1.155 -0.073 1.573 0.259 -0.372 0.600 RESID 265 (A): -0.840 -0.255 -0.151 1.411 0.971 -0.459 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 118 Average Difference: 0.002 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 135 Average Difference: 0.019 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.516 ppm Count: 119 Average Difference: 0.167 +/- 1.513 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 127 Average Difference: -0.072 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 119 Average Difference: -0.069 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 118 Average Difference: -0.092 +/- 0.592 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.160 0.212 RESID 139 (A): C 177.850 177.850 177.837 0.013 RESID 139 (A): CA 52.408 52.408 54.434 -2.026 RESID 139 (A): CB 19.579 19.579 19.242 0.337 RESID 140 (M): N 120.049 120.049 119.272 0.777 RESID 140 (M): HA 4.421 4.421 4.522 -0.101 RESID 140 (M): C 176.756 176.756 176.206 0.550 RESID 140 (M): CA 56.070 56.070 53.924 2.146 RESID 140 (M): CB 32.650 32.650 30.488 2.162 RESID 140 (M): H 8.572 8.572 8.112 0.460 RESID 141 (G): N 111.347 111.347 113.554 -2.207 RESID 141 (G): C 173.854 173.854 174.301 -0.447 RESID 141 (G): CA 45.331 45.331 45.089 0.242 RESID 141 (G): H 8.515 8.515 8.618 -0.103 RESID 142 (S): N 116.088 116.088 121.282 -5.194 RESID 142 (S): HA 4.741 4.741 4.378 0.363 RESID 142 (S): C 174.411 174.411 174.801 -0.390 RESID 142 (S): CA 58.188 58.188 58.350 -0.162 RESID 142 (S): CB 64.751 64.751 63.575 1.177 RESID 142 (S): H 7.980 7.980 8.340 -0.360 RESID 143 (T): N 123.817 123.817 118.468 5.349 RESID 143 (T): HA 4.594 4.594 4.324 0.270 RESID 143 (T): C 171.685 171.685 174.182 -2.497 RESID 143 (T): CA 61.526 61.526 62.520 -0.994 RESID 143 (T): CB 69.918 69.918 67.887 2.031 RESID 143 (T): H 10.544 10.544 8.812 1.732 RESID 144 (N): N 121.522 121.522 126.127 -4.605 RESID 144 (N): HA 5.129 5.129 4.919 0.210 RESID 144 (N): C 174.936 174.936 173.746 1.190 RESID 144 (N): CA 51.150 51.150 52.388 -1.238 RESID 144 (N): CB 38.750 38.750 38.881 -0.131 RESID 144 (N): H 8.838 8.838 8.280 0.558 RESID 145 (V): N 124.198 124.198 120.965 3.233 RESID 145 (V): HA 4.600 4.600 4.701 -0.101 RESID 145 (V): C 175.930 175.930 175.348 0.582 RESID 145 (V): CA 62.186 62.186 60.989 1.197 RESID 145 (V): CB 34.662 34.662 34.736 -0.074 RESID 145 (V): H 9.008 9.008 8.486 0.522 RESID 146 (L): N 131.305 131.305 130.386 0.919 RESID 146 (L): HA 4.951 4.951 5.068 -0.117 RESID 146 (L): C 173.573 173.573 174.728 -1.155 RESID 146 (L): CA 53.505 53.505 53.707 -0.202 RESID 146 (L): CB 44.500 44.500 43.845 0.655 RESID 146 (L): H 8.785 8.785 8.789 -0.004 RESID 147 (I): N 127.623 127.623 128.555 -0.932 RESID 147 (I): HA 4.497 4.497 4.296 0.201 RESID 147 (I): C 174.228 174.228 174.633 -0.405 RESID 147 (I): CA 61.109 61.109 60.621 0.488 RESID 147 (I): CB 40.243 40.243 38.583 1.660 RESID 147 (I): H 8.198 8.198 9.105 -0.907 RESID 148 (I): N 128.919 128.919 129.232 -0.313 RESID 148 (I): HA 4.957 4.957 4.920 0.037 RESID 148 (I): C 174.672 174.672 175.078 -0.406 RESID 148 (I): CA 59.822 59.822 60.499 -0.677 RESID 148 (I): CB 38.309 38.309 37.765 0.544 RESID 148 (I): H 9.375 9.375 8.997 0.378 RESID 149 (E): N 126.260 126.260 127.839 -1.579 RESID 149 (E): HA 4.196 4.196 4.653 -0.457 RESID 149 (E): C 173.474 173.474 174.616 -1.142 RESID 149 (E): CA 57.720 57.720 55.675 2.045 RESID 149 (E): CB 30.857 30.857 33.089 -2.232 RESID 149 (E): H 8.396 8.396 8.273 0.123 RESID 150 (D): N 124.627 124.627 126.265 -1.638 RESID 150 (D): HA 4.698 4.698 4.499 0.199 RESID 150 (D): C 175.705 175.705 177.049 -1.344 RESID 150 (D): CA 54.449 54.449 55.827 -1.378 RESID 150 (D): CB 42.112 42.112 41.632 0.480 RESID 150 (D): H 8.983 8.983 8.801 0.182 RESID 151 (E): N 127.248 127.248 120.436 6.812 RESID 151 (E): HA 4.805 4.805 4.565 0.240 RESID 151 (E): CA 54.820 54.820 54.383 0.437 RESID 151 (E): CB 29.553 29.553 29.976 -0.423 RESID 151 (E): H 10.377 10.377 8.269 2.108 RESID 152 (P): HA 4.438 4.438 4.410 0.028 RESID 152 (P): C 178.672 178.672 178.418 0.254 RESID 152 (P): CA 65.091 65.091 65.195 -0.104 RESID 152 (P): CB 32.596 32.596 31.965 0.631 RESID 153 (L): N 116.564 116.564 115.093 1.471 RESID 153 (L): HA 4.163 4.163 4.165 -0.002 RESID 153 (L): C 180.216 180.216 178.602 1.614 RESID 153 (L): CA 58.354 58.354 57.163 1.191 RESID 153 (L): CB 41.717 41.717 41.508 0.209 RESID 153 (L): H 8.896 8.896 8.195 0.701 RESID 154 (I): N 117.753 117.753 118.264 -0.511 RESID 154 (I): HA 4.078 4.078 4.006 0.072 RESID 154 (I): C 177.900 177.900 177.598 0.302 RESID 154 (I): CA 62.874 62.874 64.143 -1.269 RESID 154 (I): CB 36.800 36.800 38.390 -1.590 RESID 154 (I): H 7.110 7.110 7.510 -0.400 RESID 155 (S): N 115.948 115.948 118.152 -2.204 RESID 155 (S): HA 3.817 3.817 4.119 -0.302 RESID 155 (S): C 176.890 176.890 176.856 0.034 RESID 155 (S): CA 62.662 62.662 61.948 0.714 RESID 155 (S): CB 62.218 62.218 63.116 -0.898 RESID 155 (S): H 8.648 8.648 8.513 0.135 RESID 156 (M): N 118.403 118.403 118.652 -0.249 RESID 156 (M): HA 4.218 4.218 4.626 -0.408 RESID 156 (M): C 177.999 177.999 177.982 0.017 RESID 156 (M): CA 59.139 59.139 58.189 0.950 RESID 156 (M): CB 33.131 33.131 32.364 0.767 RESID 156 (M): H 8.511 8.511 8.534 -0.023 RESID 157 (Q): N 120.125 120.125 120.986 -0.861 RESID 157 (Q): HA 4.214 4.214 4.152 0.062 RESID 157 (Q): C 179.832 179.832 178.316 1.516 RESID 157 (Q): CA 59.096 59.096 58.802 0.294 RESID 157 (Q): CB 28.500 28.500 28.260 0.240 RESID 157 (Q): H 7.428 7.428 7.794 -0.366 RESID 158 (L): N 119.948 119.948 119.893 0.055 RESID 158 (L): HA 4.010 4.010 3.867 0.143 RESID 158 (L): C 178.184 178.184 179.061 -0.877 RESID 158 (L): CA 57.949 57.949 57.866 0.083 RESID 158 (L): CB 42.155 42.155 41.421 0.734 RESID 158 (L): H 8.605 8.605 8.613 -0.008 RESID 159 (E): N 121.338 121.338 120.000 1.338 RESID 159 (E): HA 3.649 3.649 3.865 -0.216 RESID 159 (E): C 178.262 178.262 178.705 -0.443 RESID 159 (E): CA 60.368 60.368 60.032 0.336 RESID 159 (E): CB 29.903 29.903 29.387 0.516 RESID 159 (E): H 8.958 8.958 8.413 0.545 RESID 160 (D): N 118.294 118.294 119.897 -1.603 RESID 160 (D): HA 4.345 4.345 4.378 -0.033 RESID 160 (D): C 179.444 179.444 178.685 0.759 RESID 160 (D): CA 57.459 57.459 57.367 0.092 RESID 160 (D): CB 40.550 40.550 40.861 -0.311 RESID 160 (D): H 8.141 8.141 8.008 0.133 RESID 161 (L): N 122.359 122.359 120.966 1.393 RESID 161 (L): HA 4.121 4.121 3.936 0.185 RESID 161 (L): C 180.241 180.241 178.753 1.488 RESID 161 (L): CA 58.595 58.595 58.022 0.573 RESID 161 (L): CB 42.630 42.630 42.239 0.391 RESID 161 (L): H 8.103 8.103 8.188 -0.085 RESID 162 (V): N 120.495 120.495 117.531 2.964 RESID 162 (V): HA 3.450 3.450 3.699 -0.249 RESID 162 (V): C 178.671 178.671 177.454 1.217 RESID 162 (V): CA 67.731 67.731 65.063 2.668 RESID 162 (V): CB 31.807 31.807 31.881 -0.074 RESID 162 (V): H 8.832 8.832 8.083 0.749 RESID 163 (R): N 119.183 119.183 120.483 -1.300 RESID 163 (R): HA 4.525 4.525 4.329 0.196 RESID 163 (R): C 166.849 166.849 179.218 -12.369 RESID 163 (R): CA 59.766 59.766 59.100 0.666 RESID 163 (R): CB 30.068 30.068 29.922 0.145 RESID 163 (R): H 8.540 8.540 8.447 0.093 RESID 164 (S): N 118.241 118.241 114.817 3.424 RESID 164 (S): HA 4.327 4.327 4.242 0.086 RESID 164 (S): C 175.629 175.629 175.948 -0.319 RESID 164 (S): CA 61.533 61.533 60.526 1.007 RESID 164 (S): CB 62.569 62.569 63.104 -0.535 RESID 164 (S): H 8.370 8.370 8.029 0.341 RESID 165 (L): N 121.488 121.488 119.080 2.408 RESID 165 (L): HA 4.292 4.292 4.169 0.123 RESID 165 (L): C 176.511 176.511 176.604 -0.093 RESID 165 (L): CA 54.762 54.762 54.879 -0.117 RESID 165 (L): CB 43.578 43.578 41.844 1.734 RESID 165 (L): H 7.284 7.284 7.122 0.162 RESID 166 (G): N 106.004 106.004 105.143 0.861 RESID 166 (G): C 173.663 173.663 174.551 -0.888 RESID 166 (G): CA 44.759 44.759 45.151 -0.392 RESID 166 (G): H 7.894 7.894 7.721 0.173 RESID 167 (H): N 119.094 119.094 118.059 1.035 RESID 167 (H): HA 5.035 5.035 5.036 -0.001 RESID 167 (H): C 174.072 174.072 174.186 -0.114 RESID 167 (H): CA 55.259 55.259 55.191 0.068 RESID 167 (H): CB 32.622 32.622 31.532 1.090 RESID 167 (H): H 7.023 7.023 7.599 -0.576 RESID 168 (D): N 118.751 118.751 119.844 -1.093 RESID 168 (D): HA 5.031 5.031 4.888 0.143 RESID 168 (D): C 175.156 175.156 174.596 0.560 RESID 168 (D): CA 52.554 52.554 52.107 0.447 RESID 168 (D): CB 44.032 44.032 43.498 0.534 RESID 168 (D): H 8.507 8.507 8.716 -0.209 RESID 169 (I): N 120.694 120.694 120.699 -0.005 RESID 169 (I): HA 4.634 4.634 4.503 0.131 RESID 169 (I): C 176.435 176.435 175.740 0.695 RESID 169 (I): CA 58.223 58.223 59.194 -0.971 RESID 169 (I): CB 37.254 37.254 38.061 -0.807 RESID 169 (I): H 8.907 8.907 8.236 0.671 RESID 170 (A): N 131.903 131.903 129.366 2.537 RESID 170 (A): HA 4.232 4.232 4.998 -0.766 RESID 170 (A): C 177.231 177.231 177.299 -0.068 RESID 170 (A): CA 52.666 52.666 52.413 0.254 RESID 170 (A): CB 19.713 19.713 20.643 -0.930 RESID 170 (A): H 9.123 9.123 8.797 0.326 RESID 171 (G): N 102.879 102.879 103.905 -1.026 RESID 171 (G): C 170.564 170.564 171.484 -0.920 RESID 171 (G): CA 44.739 44.739 45.162 -0.423 RESID 171 (G): H 7.147 7.147 7.452 -0.305 RESID 172 (T): N 112.386 112.386 112.729 -0.343 RESID 172 (T): HA 5.365 5.365 5.376 -0.011 RESID 172 (T): C 173.404 173.404 173.644 -0.240 RESID 172 (T): CA 59.777 59.777 59.855 -0.078 RESID 172 (T): CB 70.548 70.548 71.166 -0.619 RESID 172 (T): H 8.192 8.192 8.291 -0.099 RESID 173 (A): N 124.898 124.898 126.872 -1.974 RESID 173 (A): HA 4.742 4.742 4.824 -0.082 RESID 173 (A): C 174.821 174.821 175.759 -0.938 RESID 173 (A): CA 50.742 50.742 51.093 -0.351 RESID 173 (A): CB 22.414 22.414 21.618 0.796 RESID 173 (A): H 8.978 8.978 8.940 0.038 RESID 174 (A): N 120.742 120.742 124.054 -3.312 RESID 174 (A): HA 4.311 4.311 4.348 -0.037 RESID 174 (A): C 175.031 175.031 176.359 -1.328 RESID 174 (A): CA 51.389 51.389 53.216 -1.827 RESID 174 (A): CB 21.526 21.526 18.872 2.654 RESID 174 (A): H 8.696 8.696 8.720 -0.024 RESID 175 (T): N 103.075 103.075 107.334 -4.259 RESID 175 (T): HA 4.440 4.440 4.693 -0.253 RESID 175 (T): C 173.587 173.587 174.614 -1.027 RESID 175 (T): CA 59.317 59.317 59.969 -0.652 RESID 175 (T): CB 73.424 73.424 71.959 1.465 RESID 175 (T): H 7.169 7.169 7.436 -0.267 RESID 176 (R): N 124.671 124.671 121.892 2.779 RESID 176 (R): HA 3.797 3.797 4.066 -0.269 RESID 176 (R): C 177.830 177.830 177.836 -0.006 RESID 176 (R): CA 59.852 59.852 60.526 -0.674 RESID 176 (R): CB 31.614 31.614 30.377 1.237 RESID 176 (R): H 8.790 8.790 8.322 0.468 RESID 177 (T): N 116.553 116.553 115.726 0.827 RESID 177 (T): HA 3.931 3.931 3.989 -0.058 RESID 177 (T): C 176.711 176.711 176.462 0.249 RESID 177 (T): CA 66.718 66.718 66.642 0.076 RESID 177 (T): CB 68.840 68.840 68.331 0.509 RESID 177 (T): H 8.855 8.855 8.336 0.519 RESID 178 (Q): N 119.534 119.534 120.545 -1.011 RESID 178 (Q): HA 4.184 4.184 4.005 0.179 RESID 178 (Q): C 179.349 179.349 178.277 1.072 RESID 178 (Q): CA 58.844 58.844 58.838 0.006 RESID 178 (Q): CB 28.925 28.925 28.527 0.397 RESID 178 (Q): H 7.977 7.977 7.886 0.091 RESID 179 (A): N 124.380 124.380 122.758 1.622 RESID 179 (A): HA 3.844 3.844 3.984 -0.140 RESID 179 (A): C 177.875 177.875 179.821 -1.946 RESID 179 (A): CA 55.636 55.636 55.324 0.312 RESID 179 (A): CB 17.738 17.738 17.997 -0.259 RESID 179 (A): H 8.059 8.059 7.903 0.156 RESID 180 (Q): N 117.680 117.680 117.138 0.542 RESID 180 (Q): HA 3.967 3.967 3.939 0.028 RESID 180 (Q): C 179.868 179.868 178.974 0.894 RESID 180 (Q): CA 58.799 58.799 59.070 -0.271 RESID 180 (Q): CB 27.969 27.969 28.723 -0.754 RESID 180 (Q): H 7.906 7.906 8.203 -0.297 RESID 181 (E): N 119.073 119.073 119.417 -0.344 RESID 181 (E): HA 4.017 4.017 4.167 -0.150 RESID 181 (E): C 179.128 179.128 178.777 0.351 RESID 181 (E): CA 58.951 58.951 58.569 0.382 RESID 181 (E): CB 29.706 29.706 29.353 0.353 RESID 181 (E): H 8.000 8.000 7.939 0.061 RESID 182 (A): N 121.523 121.523 123.336 -1.813 RESID 182 (A): HA 4.178 4.178 4.069 0.109 RESID 182 (A): C 181.080 181.080 179.302 1.778 RESID 182 (A): CA 55.304 55.304 55.448 -0.144 RESID 182 (A): CB 18.519 18.519 18.536 -0.017 RESID 182 (A): H 8.129 8.129 8.494 -0.365 RESID 183 (V): N 115.121 115.121 117.045 -1.924 RESID 183 (V): HA 4.338 4.338 4.377 -0.039 RESID 183 (V): C 176.212 176.212 176.885 -0.673 RESID 183 (V): CA 63.837 63.837 63.788 0.049 RESID 183 (V): CB 31.623 31.623 32.019 -0.396 RESID 183 (V): H 7.878 7.878 7.897 -0.019 RESID 184 (A): N 120.894 120.894 121.494 -0.600 RESID 184 (A): HA 4.192 4.192 4.189 0.003 RESID 184 (A): C 179.232 179.232 178.591 0.641 RESID 184 (A): CA 53.883 53.883 54.352 -0.469 RESID 184 (A): CB 18.519 18.519 18.776 -0.257 RESID 184 (A): H 7.390 7.390 7.675 -0.285 RESID 185 (K): N 116.551 116.551 117.623 -1.072 RESID 185 (K): HA 4.228 4.228 4.243 -0.015 RESID 185 (K): C 176.737 176.737 177.064 -0.327 RESID 185 (K): CA 57.988 57.988 57.937 0.051 RESID 185 (K): CB 33.779 33.779 33.427 0.352 RESID 185 (K): H 7.263 7.263 7.706 -0.443 RESID 186 (E): N 119.167 119.167 119.642 -0.475 RESID 186 (E): HA 4.298 4.298 4.460 -0.162 RESID 186 (E): C 173.007 173.007 174.137 -1.130 RESID 186 (E): CA 55.551 55.551 55.169 0.382 RESID 186 (E): CB 32.828 32.828 32.658 0.169 RESID 186 (E): H 7.798 7.798 7.969 -0.171 RESID 187 (K): N 126.758 126.758 127.319 -0.561 RESID 187 (K): HA 4.107 4.107 4.251 -0.144 RESID 187 (K): CA 54.033 54.033 53.345 0.688 RESID 187 (K): CB 32.495 32.495 32.211 0.284 RESID 187 (K): H 8.374 8.374 8.488 -0.114 RESID 188 (P): HA 4.513 4.513 4.675 -0.162 RESID 188 (P): C 175.011 175.011 176.187 -1.176 RESID 188 (P): CA 62.047 62.047 62.163 -0.116 RESID 188 (P): CB 32.894 32.894 33.033 -0.139 RESID 189 (G): N 106.410 106.410 107.792 -1.382 RESID 189 (G): C 172.966 172.966 173.121 -0.155 RESID 189 (G): CA 44.584 44.584 44.718 -0.134 RESID 189 (G): H 8.805 8.805 8.845 -0.040 RESID 190 (L): N 117.555 117.555 118.549 -0.994 RESID 190 (L): HA 4.451 4.451 4.977 -0.526 RESID 190 (L): C 173.638 173.638 173.741 -0.103 RESID 190 (L): CA 54.929 54.929 55.268 -0.339 RESID 190 (L): CB 44.702 44.702 45.745 -1.043 RESID 190 (L): H 7.198 7.198 7.264 -0.066 RESID 191 (V): N 126.262 126.262 123.165 3.097 RESID 191 (V): HA 4.893 4.893 4.913 -0.020 RESID 191 (V): C 173.150 173.150 173.881 -0.731 RESID 191 (V): CA 60.780 60.780 61.040 -0.260 RESID 191 (V): CB 35.013 35.013 35.235 -0.222 RESID 191 (V): H 8.219 8.219 9.009 -0.790 RESID 192 (L): N 128.115 128.115 126.208 1.907 RESID 192 (L): HA 5.109 5.109 5.370 -0.261 RESID 192 (L): C 175.079 175.079 175.314 -0.235 RESID 192 (L): CA 53.229 53.229 52.859 0.370 RESID 192 (L): CB 41.659 41.659 45.035 -3.376 RESID 192 (L): H 8.764 8.764 9.105 -0.341 RESID 193 (A): N 125.628 125.628 123.794 1.834 RESID 193 (A): HA 5.128 5.128 5.337 -0.209 RESID 193 (A): C 174.921 174.921 175.105 -0.184 RESID 193 (A): CA 51.887 51.887 51.362 0.525 RESID 193 (A): CB 22.181 22.181 22.583 -0.402 RESID 193 (A): H 8.931 8.931 8.174 0.757 RESID 194 (D): N 124.084 124.084 119.509 4.575 RESID 194 (D): HA 5.387 5.387 5.337 0.050 RESID 194 (D): C 173.671 173.671 176.992 -3.321 RESID 194 (D): CA 52.041 52.041 52.146 -0.105 RESID 194 (D): CB 44.040 44.040 44.274 -0.234 RESID 194 (D): H 8.505 8.505 8.096 0.409 RESID 195 (I): N 117.147 117.147 120.121 -2.974 RESID 195 (I): HA 4.068 4.068 4.251 -0.183 RESID 195 (I): C 176.745 176.745 176.626 0.119 RESID 195 (I): CA 65.553 65.553 62.244 3.309 RESID 195 (I): CB 39.109 39.109 38.474 0.635 RESID 195 (I): H 9.353 9.353 8.005 1.348 RESID 196 (Q): N 121.376 121.376 121.320 0.056 RESID 196 (Q): HA 4.553 4.553 4.405 0.148 RESID 196 (Q): C 174.436 174.436 175.318 -0.882 RESID 196 (Q): CA 56.069 56.069 55.313 0.756 RESID 196 (Q): CB 28.371 28.371 28.525 -0.154 RESID 196 (Q): H 8.454 8.454 7.855 0.599 RESID 197 (L): N 127.637 127.637 125.579 2.058 RESID 197 (L): HA 4.655 4.655 4.584 0.071 RESID 197 (L): C 180.172 180.172 177.969 2.203 RESID 197 (L): CA 54.928 54.928 53.213 1.715 RESID 197 (L): CB 38.236 38.236 43.316 -5.080 RESID 197 (L): H 7.751 7.751 8.036 -0.285 RESID 198 (A): N 119.033 119.033 124.382 -5.349 RESID 198 (A): HA 4.112 4.112 4.054 0.058 RESID 198 (A): C 178.275 178.275 178.528 -0.253 RESID 198 (A): CA 56.750 56.750 55.165 1.585 RESID 198 (A): CB 20.333 20.333 18.819 1.514 RESID 198 (A): H 7.753 7.753 9.019 -1.266 RESID 199 (D): N 113.794 113.794 117.715 -3.921 RESID 199 (D): HA 4.746 4.746 4.542 0.204 RESID 199 (D): C 177.074 177.074 177.179 -0.105 RESID 199 (D): CA 52.247 52.247 54.064 -1.817 RESID 199 (D): CB 40.258 40.258 41.051 -0.793 RESID 199 (D): H 8.590 8.590 8.241 0.349 RESID 200 (G): N 107.706 107.706 107.681 0.025 RESID 200 (G): C 174.375 174.375 174.256 0.119 RESID 200 (G): CA 45.253 45.253 45.347 -0.094 RESID 200 (G): H 7.755 7.755 7.901 -0.146 RESID 201 (S): N 115.397 115.397 115.178 0.219 RESID 201 (S): HA 4.333 4.333 4.583 -0.250 RESID 201 (S): C 172.199 172.199 173.559 -1.360 RESID 201 (S): CA 58.962 58.962 57.748 1.214 RESID 201 (S): CB 64.008 64.008 64.749 -0.741 RESID 201 (S): H 7.837 7.837 7.888 -0.051 RESID 202 (S): N 111.618 111.618 116.446 -4.828 RESID 202 (S): HA 5.530 5.530 5.161 0.369 RESID 202 (S): C 177.991 177.991 175.998 1.993 RESID 202 (S): CA 54.380 54.380 58.277 -3.897 RESID 202 (S): CB 64.986 64.986 64.359 0.627 RESID 202 (S): H 8.845 8.845 8.460 0.385 RESID 203 (G): N 118.568 118.568 114.380 4.188 RESID 203 (G): C 176.129 176.129 175.589 0.540 RESID 203 (G): CA 46.211 46.211 47.053 -0.842 RESID 203 (G): H 11.030 11.030 9.143 1.887 RESID 204 (I): N 119.896 119.896 121.446 -1.550 RESID 204 (I): HA 3.749 3.749 3.952 -0.203 RESID 204 (I): C 177.985 177.985 177.446 0.539 RESID 204 (I): CA 66.116 66.116 65.234 0.882 RESID 204 (I): CB 38.216 38.216 37.707 0.509 RESID 204 (I): H 8.056 8.056 7.978 0.078 RESID 205 (D): N 119.187 119.187 120.376 -1.189 RESID 205 (D): HA 4.386 4.386 4.386 0.000 RESID 205 (D): C 177.677 177.677 178.471 -0.794 RESID 205 (D): CA 57.136 57.136 57.684 -0.548 RESID 205 (D): CB 39.672 39.672 40.500 -0.828 RESID 205 (D): H 6.743 6.743 7.654 -0.911 RESID 206 (A): N 119.203 119.203 123.621 -4.418 RESID 206 (A): HA 4.390 4.390 4.253 0.137 RESID 206 (A): C 179.159 179.159 179.770 -0.611 RESID 206 (A): CA 54.400 54.400 54.959 -0.559 RESID 206 (A): CB 18.530 18.530 18.575 -0.045 RESID 206 (A): H 8.046 8.046 7.833 0.213 RESID 207 (V): N 117.439 117.439 118.450 -1.011 RESID 207 (V): HA 3.448 3.448 3.586 -0.138 RESID 207 (V): C 177.561 177.561 178.310 -0.749 RESID 207 (V): CA 67.581 67.581 66.479 1.102 RESID 207 (V): CB 31.701 31.701 30.966 0.735 RESID 207 (V): H 8.143 8.143 8.170 -0.027 RESID 208 (E): N 121.267 121.267 119.736 1.531 RESID 208 (E): HA 3.960 3.960 3.932 0.028 RESID 208 (E): C 180.253 180.253 178.973 1.280 RESID 208 (E): CA 60.142 60.142 59.703 0.439 RESID 208 (E): CB 28.984 28.984 29.235 -0.251 RESID 208 (E): H 8.269 8.269 8.341 -0.072 RESID 209 (D): N 120.452 120.452 119.553 0.899 RESID 209 (D): HA 4.225 4.225 4.357 -0.132 RESID 209 (D): C 179.720 179.720 177.875 1.845 RESID 209 (D): CA 57.255 57.255 57.166 0.089 RESID 209 (D): CB 40.434 40.434 40.480 -0.046 RESID 209 (D): H 8.406 8.406 8.160 0.246 RESID 210 (I): N 122.144 122.144 119.028 3.116 RESID 210 (I): HA 3.484 3.484 3.588 -0.104 RESID 210 (I): C 177.600 177.600 177.875 -0.275 RESID 210 (I): CA 66.071 66.071 64.092 1.979 RESID 210 (I): CB 38.759 38.759 38.200 0.559 RESID 210 (I): H 7.691 7.691 7.418 0.273 RESID 211 (L): N 119.458 119.458 118.903 0.555 RESID 211 (L): HA 4.912 4.912 4.489 0.423 RESID 211 (L): C 174.437 174.437 179.214 -4.777 RESID 211 (L): CA 56.148 56.148 57.441 -1.292 RESID 211 (L): CB 41.300 41.300 41.059 0.240 RESID 211 (L): H 8.921 8.921 8.294 0.627 RESID 212 (G): N 104.269 104.269 104.052 0.217 RESID 212 (G): C 174.184 174.184 174.631 -0.447 RESID 212 (G): CA 45.883 45.883 45.803 0.080 RESID 212 (G): H 7.728 7.728 7.962 -0.234 RESID 213 (Q): N 118.283 118.283 118.650 -0.367 RESID 213 (Q): HA 4.262 4.262 4.341 -0.079 RESID 213 (Q): C 175.443 175.443 175.990 -0.547 RESID 213 (Q): CA 56.735 56.735 56.487 0.248 RESID 213 (Q): CB 31.736 31.736 31.050 0.686 RESID 213 (Q): H 7.829 7.829 7.642 0.187 RESID 214 (F): N 117.348 117.348 116.531 0.817 RESID 214 (F): HA 4.784 4.784 4.755 0.029 RESID 214 (F): C 172.379 172.379 173.307 -0.928 RESID 214 (F): CA 55.637 55.637 56.232 -0.595 RESID 214 (F): CB 41.110 41.110 40.637 0.473 RESID 214 (F): H 8.333 8.333 7.631 0.702 RESID 215 (D): N 118.416 118.416 120.425 -2.009 RESID 215 (D): HA 4.744 4.744 4.922 -0.178 RESID 215 (D): C 175.595 175.595 174.975 0.620 RESID 215 (D): CA 54.144 54.144 53.100 1.044 RESID 215 (D): CB 41.347 41.347 40.039 1.308 RESID 215 (D): H 8.277 8.277 8.597 -0.320 RESID 216 (V): N 121.240 121.240 122.546 -1.306 RESID 216 (V): HA 4.724 4.724 4.450 0.274 RESID 216 (V): CA 57.710 57.710 58.191 -0.481 RESID 216 (V): CB 34.908 34.908 35.296 -0.388 RESID 216 (V): H 6.952 6.952 7.940 -0.988 RESID 217 (P): HA 4.573 4.573 4.780 -0.207 RESID 217 (P): C 175.090 175.090 175.070 0.020 RESID 217 (P): CA 62.826 62.826 62.288 0.537 RESID 217 (P): CB 31.918 31.918 32.774 -0.856 RESID 218 (V): N 120.582 120.582 121.695 -1.113 RESID 218 (V): HA 4.817 4.817 4.942 -0.125 RESID 218 (V): C 174.878 174.878 175.188 -0.310 RESID 218 (V): CA 59.860 59.860 61.272 -1.412 RESID 218 (V): CB 35.950 35.950 34.408 1.542 RESID 218 (V): H 8.107 8.107 8.339 -0.232 RESID 219 (I): N 125.822 125.822 124.749 1.073 RESID 219 (I): HA 4.440 4.440 4.633 -0.193 RESID 219 (I): C 175.690 175.690 174.747 0.943 RESID 219 (I): CA 59.507 59.507 60.172 -0.666 RESID 219 (I): CB 40.480 40.480 39.364 1.116 RESID 219 (I): H 8.845 8.845 8.954 -0.109 RESID 220 (F): N 126.126 126.126 127.643 -1.517 RESID 220 (F): HA 5.320 5.320 4.961 0.359 RESID 220 (F): C 175.260 175.260 175.391 -0.131 RESID 220 (F): CA 58.438 58.438 56.905 1.533 RESID 220 (F): CB 41.983 41.983 38.697 3.286 RESID 220 (F): H 8.103 8.103 9.356 -1.253 RESID 221 (I): N 124.840 124.840 126.221 -1.381 RESID 221 (I): HA 5.361 5.361 5.245 0.116 RESID 221 (I): C 175.464 175.464 175.918 -0.454 RESID 221 (I): CA 60.751 60.751 60.810 -0.059 RESID 221 (I): CB 37.966 37.966 37.941 0.025 RESID 221 (I): H 8.420 8.420 8.185 0.235 RESID 222 (T): N 115.843 115.843 120.690 -4.847 RESID 222 (T): HA 5.722 5.722 5.215 0.507 RESID 222 (T): C 172.587 172.587 173.646 -1.059 RESID 222 (T): CA 58.885 58.885 59.690 -0.805 RESID 222 (T): CB 69.908 69.908 71.325 -1.417 RESID 222 (T): H 8.005 8.005 8.858 -0.853 RESID 223 (A): N 131.836 131.836 125.513 6.323 RESID 223 (A): HA 4.498 4.498 4.394 0.104 RESID 223 (A): C 176.059 176.059 176.584 -0.525 RESID 223 (A): CA 52.033 52.033 51.920 0.113 RESID 223 (A): CB 19.680 19.680 19.111 0.569 RESID 223 (A): H 9.495 9.495 8.680 0.815 RESID 224 (Y): N 119.898 119.898 118.347 1.551 RESID 224 (Y): HA 5.250 5.250 4.864 0.386 RESID 224 (Y): CA 55.300 55.300 54.941 0.359 RESID 224 (Y): CB 38.830 38.830 37.707 1.123 RESID 224 (Y): H 9.707 9.707 7.521 2.186 RESID 225 (P): HA 3.880 3.880 4.188 -0.308 RESID 225 (P): C 177.772 177.772 178.375 -0.603 RESID 225 (P): CA 65.160 65.160 65.289 -0.129 RESID 225 (P): CB 32.014 32.014 31.792 0.222 RESID 226 (E): N 119.771 119.771 117.145 2.626 RESID 226 (E): HA 4.102 4.102 4.135 -0.033 RESID 226 (E): C 178.637 178.637 178.813 -0.176 RESID 226 (E): CA 59.149 59.149 58.682 0.466 RESID 226 (E): CB 27.440 27.440 28.420 -0.980 RESID 226 (E): H 10.146 10.146 8.769 1.377 RESID 227 (R): N 119.678 119.678 120.547 -0.869 RESID 227 (R): HA 4.096 4.096 4.139 -0.043 RESID 227 (R): C 176.804 176.804 178.233 -1.429 RESID 227 (R): CA 58.118 58.118 58.157 -0.040 RESID 227 (R): CB 30.062 30.062 30.117 -0.055 RESID 227 (R): H 7.952 7.952 7.637 0.315 RESID 228 (L): N 116.682 116.682 117.727 -1.045 RESID 228 (L): HA 4.133 4.133 4.206 -0.073 RESID 228 (L): C 177.198 177.198 176.392 0.806 RESID 228 (L): CA 55.209 55.209 55.543 -0.334 RESID 228 (L): CB 43.142 43.142 42.639 0.503 RESID 228 (L): H 7.633 7.633 7.512 0.121 RESID 229 (L): N 120.432 120.432 115.180 5.252 RESID 229 (L): HA 4.552 4.552 4.605 -0.053 RESID 229 (L): C 176.861 176.861 176.600 0.261 RESID 229 (L): CA 54.065 54.065 54.058 0.007 RESID 229 (L): CB 41.061 41.061 41.592 -0.531 RESID 229 (L): H 7.299 7.299 7.195 0.104 RESID 230 (T): N 111.061 111.061 113.657 -2.596 RESID 230 (T): HA 4.320 4.320 4.475 -0.155 RESID 230 (T): C 175.564 175.564 175.277 0.287 RESID 230 (T): CA 61.865 61.865 62.252 -0.387 RESID 230 (T): CB 69.888 69.888 69.219 0.669 RESID 230 (T): H 7.474 7.474 7.638 -0.164 RESID 231 (G): N 110.256 110.256 110.133 0.123 RESID 231 (G): C 174.123 174.123 174.825 -0.702 RESID 231 (G): CA 45.731 45.731 45.228 0.503 RESID 231 (G): H 8.595 8.595 8.395 0.200 RESID 232 (D): N 118.907 118.907 117.299 1.608 RESID 232 (D): HA 4.557 4.557 4.229 0.328 RESID 232 (D): C 175.125 175.125 175.971 -0.846 RESID 232 (D): CA 54.330 54.330 55.673 -1.343 RESID 232 (D): CB 40.764 40.764 40.623 0.141 RESID 232 (D): H 8.237 8.237 8.035 0.202 RESID 233 (R): N 118.957 118.957 117.086 1.871 RESID 233 (R): HA 4.665 4.665 4.553 0.112 RESID 233 (R): CA 53.839 53.839 56.438 -2.599 RESID 233 (R): CB 30.931 30.931 29.760 1.171 RESID 233 (R): H 7.531 7.531 7.627 -0.096 RESID 234 (P): HA 4.390 4.390 4.408 -0.018 RESID 234 (P): C 176.481 176.481 175.499 0.982 RESID 234 (P): CA 62.730 62.730 62.937 -0.207 RESID 234 (P): CB 32.092 32.092 32.017 0.074 RESID 235 (E): N 123.188 123.188 122.003 1.185 RESID 235 (E): HA 4.220 4.220 4.774 -0.554 RESID 235 (E): CA 55.405 55.405 53.449 1.956 RESID 235 (E): CB 28.910 28.910 31.942 -3.032 RESID 235 (E): H 8.640 8.640 8.358 0.282 RESID 236 (P): HA 4.573 4.573 4.442 0.131 RESID 236 (P): C 176.313 176.313 176.375 -0.062 RESID 236 (P): CA 62.515 62.515 62.743 -0.228 RESID 236 (P): CB 31.870 31.870 32.193 -0.323 RESID 237 (T): N 118.410 118.410 118.311 0.099 RESID 237 (T): HA 3.808 3.808 3.899 -0.091 RESID 237 (T): C 174.155 174.155 174.303 -0.148 RESID 237 (T): CA 65.241 65.241 64.991 0.250 RESID 237 (T): CB 69.379 69.379 69.027 0.352 RESID 237 (T): H 8.094 8.094 8.587 -0.493 RESID 238 (Y): N 118.020 118.020 118.608 -0.588 RESID 238 (Y): HA 4.978 4.978 4.685 0.293 RESID 238 (Y): C 173.745 173.745 173.734 0.011 RESID 238 (Y): CA 56.602 56.602 57.538 -0.936 RESID 238 (Y): CB 41.128 41.128 41.019 0.109 RESID 238 (Y): H 8.397 8.397 7.805 0.592 RESID 239 (L): N 127.038 127.038 125.041 1.997 RESID 239 (L): HA 5.220 5.220 5.336 -0.116 RESID 239 (L): C 174.452 174.452 174.940 -0.488 RESID 239 (L): CA 54.395 54.395 54.119 0.276 RESID 239 (L): CB 45.258 45.258 44.980 0.278 RESID 239 (L): H 8.665 8.665 8.628 0.037 RESID 240 (V): N 129.938 129.938 126.919 3.019 RESID 240 (V): HA 4.335 4.335 4.583 -0.248 RESID 240 (V): C 174.425 174.425 175.060 -0.635 RESID 240 (V): CA 61.176 61.176 60.754 0.422 RESID 240 (V): CB 34.295 34.295 34.881 -0.586 RESID 240 (V): H 9.692 9.692 9.329 0.363 RESID 241 (T): N 116.880 116.880 118.224 -1.344 RESID 241 (T): HA 5.040 5.040 5.281 -0.241 RESID 241 (T): C 175.085 175.085 174.630 0.455 RESID 241 (T): CA 60.680 60.680 60.772 -0.092 RESID 241 (T): CB 69.481 69.481 70.216 -0.735 RESID 241 (T): H 8.116 8.116 8.444 -0.328 RESID 242 (K): N 120.868 120.868 122.206 -1.338 RESID 242 (K): HA 4.419 4.419 4.700 -0.281 RESID 242 (K): CA 53.910 53.910 53.517 0.393 RESID 242 (K): CB 34.800 34.800 31.748 3.052 RESID 242 (K): H 7.388 7.388 8.119 -0.731 RESID 243 (P): HA 4.435 4.435 4.470 -0.035 RESID 243 (P): C 175.886 175.886 175.616 0.270 RESID 243 (P): CA 62.162 62.162 62.253 -0.091 RESID 243 (P): CB 34.322 34.322 32.130 2.192 RESID 244 (F): N 118.983 118.983 117.468 1.515 RESID 244 (F): HA 5.286 5.286 4.869 0.417 RESID 244 (F): C 175.356 175.356 175.413 -0.057 RESID 244 (F): CA 54.426 54.426 56.118 -1.692 RESID 244 (F): CB 41.931 41.931 40.567 1.364 RESID 244 (F): H 7.917 7.917 7.326 0.591 RESID 245 (Q): N 119.327 119.327 121.324 -1.997 RESID 245 (Q): HA 4.720 4.720 4.538 0.182 RESID 245 (Q): C 177.795 177.795 176.793 1.002 RESID 245 (Q): CA 53.735 53.735 54.647 -0.912 RESID 245 (Q): CB 30.130 30.130 29.644 0.486 RESID 245 (Q): H 8.875 8.875 8.701 0.174 RESID 246 (E): N 125.553 125.553 125.638 -0.085 RESID 246 (E): HA 3.825 3.825 4.090 -0.265 RESID 246 (E): C 178.576 178.576 178.208 0.368 RESID 246 (E): CA 61.236 61.236 60.249 0.987 RESID 246 (E): CB 29.500 29.500 29.543 -0.043 RESID 246 (E): H 9.501 9.501 9.151 0.350 RESID 247 (S): N 113.406 113.406 114.621 -1.215 RESID 247 (S): HA 4.050 4.050 4.224 -0.174 RESID 247 (S): C 176.709 176.709 176.495 0.214 RESID 247 (S): CA 61.710 61.710 62.921 -1.211 RESID 247 (S): CB 61.442 61.442 62.448 -1.006 RESID 247 (S): H 8.873 8.873 8.675 0.198 RESID 248 (T): N 119.319 119.319 119.869 -0.550 RESID 248 (T): HA 4.090 4.090 4.070 0.020 RESID 248 (T): C 177.370 177.370 176.635 0.735 RESID 248 (T): CA 65.590 65.590 66.292 -0.702 RESID 248 (T): CB 68.582 68.582 68.405 0.177 RESID 248 (T): H 7.352 7.352 7.391 -0.039 RESID 249 (V): N 123.167 123.167 121.656 1.511 RESID 249 (V): HA 3.266 3.266 3.582 -0.316 RESID 249 (V): C 176.866 176.866 177.784 -0.918 RESID 249 (V): CA 67.641 67.641 66.574 1.067 RESID 249 (V): CB 31.290 31.290 30.625 0.665 RESID 249 (V): H 7.469 7.469 8.492 -1.023 RESID 250 (R): N 118.374 118.374 119.439 -1.065 RESID 250 (R): HA 3.759 3.759 3.863 -0.104 RESID 250 (R): C 178.607 178.607 179.009 -0.402 RESID 250 (R): CA 61.175 61.175 60.525 0.650 RESID 250 (R): CB 30.753 30.753 29.966 0.787 RESID 250 (R): H 8.446 8.446 8.593 -0.147 RESID 251 (T): N 114.355 114.355 115.743 -1.388 RESID 251 (T): HA 3.950 3.950 3.971 -0.021 RESID 251 (T): C 176.339 176.339 176.817 -0.478 RESID 251 (T): CA 66.234 66.234 67.187 -0.953 RESID 251 (T): CB 68.930 68.930 68.347 0.583 RESID 251 (T): H 8.340 8.340 8.460 -0.120 RESID 252 (T): N 119.251 119.251 118.797 0.454 RESID 252 (T): HA 3.940 3.940 4.018 -0.078 RESID 252 (T): C 175.333 175.333 176.341 -1.008 RESID 252 (T): CA 67.744 67.744 66.555 1.189 RESID 252 (T): CB 67.891 67.891 68.479 -0.588 RESID 252 (T): H 7.935 7.935 7.879 0.056 RESID 253 (I): N 121.428 121.428 122.503 -1.075 RESID 253 (I): HA 3.211 3.211 3.542 -0.331 RESID 253 (I): C 176.478 176.478 177.773 -1.295 RESID 253 (I): CA 66.695 66.695 65.331 1.364 RESID 253 (I): CB 37.696 37.696 37.545 0.151 RESID 253 (I): H 8.262 8.262 8.634 -0.372 RESID 254 (S): N 112.268 112.268 114.832 -2.564 RESID 254 (S): HA 4.004 4.004 4.163 -0.159 RESID 254 (S): C 176.881 176.881 176.823 0.058 RESID 254 (S): CA 62.729 62.729 62.004 0.725 RESID 254 (S): CB 62.224 62.224 63.122 -0.898 RESID 254 (S): H 7.541 7.541 8.152 -0.611 RESID 255 (Q): N 120.823 120.823 120.114 0.709 RESID 255 (Q): HA 4.032 4.032 4.279 -0.247 RESID 255 (Q): C 177.840 177.840 178.229 -0.389 RESID 255 (Q): CA 58.907 58.907 58.365 0.542 RESID 255 (Q): CB 28.839 28.839 28.377 0.462 RESID 255 (Q): H 8.006 8.006 7.702 0.304 RESID 256 (A): N 121.072 121.072 122.934 -1.862 RESID 256 (A): HA 3.977 3.977 3.938 0.039 RESID 256 (A): C 179.612 179.612 179.373 0.239 RESID 256 (A): CA 54.335 54.335 54.238 0.097 RESID 256 (A): CB 18.375 18.375 18.224 0.151 RESID 256 (A): H 8.134 8.134 8.013 0.121 RESID 257 (L): N 113.604 113.604 116.006 -2.402 RESID 257 (L): HA 4.238 4.238 4.240 -0.002 RESID 257 (L): C 177.969 177.969 179.550 -1.581 RESID 257 (L): CA 55.244 55.244 56.393 -1.149 RESID 257 (L): CB 41.765 41.765 42.215 -0.450 RESID 257 (L): H 7.543 7.543 7.805 -0.262 RESID 258 (F): N 120.976 120.976 122.183 -1.207 RESID 258 (F): HA 4.353 4.353 4.258 0.095 RESID 258 (F): C 176.674 176.674 176.165 0.509 RESID 258 (F): CA 59.971 59.971 60.799 -0.828 RESID 258 (F): CB 39.406 39.406 39.846 -0.440 RESID 258 (F): H 7.811 7.811 8.124 -0.313 RESID 259 (F): N 118.973 118.973 116.539 2.434 RESID 259 (F): HA 4.447 4.447 4.500 -0.053 RESID 259 (F): C 175.922 175.922 174.810 1.112 RESID 259 (F): CA 58.741 58.741 58.866 -0.125 RESID 259 (F): CB 39.051 39.051 39.532 -0.481 RESID 259 (F): H 8.063 8.063 7.898 0.165 RESID 260 (Q): N 120.280 120.280 117.189 3.091 RESID 260 (Q): HA 4.200 4.200 4.193 0.007 RESID 260 (Q): C 175.597 175.597 174.410 1.187 RESID 260 (Q): CA 56.408 56.408 54.242 2.166 RESID 260 (Q): CB 29.460 29.460 31.411 -1.951 RESID 260 (Q): H 7.779 7.779 7.452 0.327 RESID 261 (N): N 118.743 118.743 116.767 1.976 RESID 261 (N): HA 4.710 4.710 4.368 0.342 RESID 261 (N): C 174.821 174.821 174.007 0.814 RESID 261 (N): CA 53.285 53.285 53.719 -0.434 RESID 261 (N): CB 39.375 39.375 37.627 1.748 RESID 261 (N): H 8.145 8.145 8.696 -0.551 RESID 262 (S): N 117.080 117.080 111.137 5.943 RESID 262 (S): HA 4.700 4.700 4.283 0.417 RESID 262 (S): CA 56.504 56.504 58.243 -1.739 RESID 262 (S): CB 63.352 63.352 62.586 0.766 RESID 262 (S): H 8.115 8.115 8.181 -0.066 RESID 263 (P): HA 4.486 4.486 4.281 0.205 RESID 263 (P): C 177.114 177.114 177.525 -0.411 RESID 263 (P): CA 63.435 63.435 62.952 0.483 RESID 263 (P): CB 32.326 32.326 31.816 0.510 RESID 264 (T): N 113.992 113.992 120.425 -6.433 RESID 264 (T): HA 4.308 4.308 4.072 0.236 RESID 264 (T): C 174.137 174.137 174.423 -0.286 RESID 264 (T): CA 61.855 61.855 62.865 -1.010 RESID 264 (T): CB 69.866 69.866 68.945 0.921 RESID 264 (T): H 8.133 8.133 8.186 -0.053 RESID 265 (A): N 127.501 127.501 124.151 3.350 RESID 265 (A): HA 4.411 4.411 4.398 0.013 RESID 265 (A): C 176.579 176.579 176.811 -0.232 RESID 265 (A): CA 52.571 52.571 52.790 -0.219 RESID 265 (A): CB 19.452 19.452 17.864 1.588 RESID 265 (A): H 8.221 8.221 8.121 0.100 N HA C CA CB H RESID 140 (M): 0.777 -0.101 0.550 2.146 2.162 0.460 RESID 141 (G): -2.207 ----- -0.447 0.242 ----- -0.103 RESID 142 (S): -5.194 0.363 -0.390 -0.162 1.177 -0.360 RESID 143 (T): 5.349 0.270 -2.497 -0.994 2.031 1.732 RESID 144 (N): -4.605 0.210 1.190 -1.238 -0.131 0.558 RESID 145 (V): 3.233 -0.101 0.582 1.197 -0.074 0.522 RESID 146 (L): 0.919 -0.117 -1.155 -0.202 0.655 -0.004 RESID 147 (I): -0.932 0.201 -0.405 0.488 1.660 -0.907 RESID 148 (I): -0.313 0.037 -0.406 -0.677 0.544 0.378 RESID 149 (E): -1.579 -0.457 -1.142 2.045 -2.232 0.123 RESID 150 (D): -1.638 0.199 -1.344 -1.378 0.480 0.182 RESID 151 (E): 6.812 0.240 ----- 0.437 -0.423 2.108 RESID 152 (P): ----- 0.028 0.254 -0.104 0.631 ----- RESID 153 (L): 1.471 -0.002 1.614 1.191 0.209 0.701 RESID 154 (I): -0.511 0.072 0.302 -1.269 -1.590 -0.400 RESID 155 (S): -2.204 -0.302 0.034 0.714 -0.898 0.135 RESID 156 (M): -0.249 -0.408 0.017 0.950 0.767 -0.023 RESID 157 (Q): -0.861 0.062 1.516 0.294 0.240 -0.366 RESID 158 (L): 0.055 0.143 -0.877 0.083 0.734 -0.008 RESID 159 (E): 1.338 -0.216 -0.443 0.336 0.516 0.545 RESID 160 (D): -1.603 -0.033 0.759 0.092 -0.311 0.133 RESID 161 (L): 1.393 0.185 1.488 0.573 0.391 -0.085 RESID 162 (V): 2.964 -0.249 1.217 2.668 -0.074 0.749 RESID 163 (R): -1.300 0.196 -12.369 0.666 0.145 0.093 RESID 164 (S): 3.424 0.086 -0.319 1.007 -0.535 0.341 RESID 165 (L): 2.408 0.123 -0.093 -0.117 1.734 0.162 RESID 166 (G): 0.861 ----- -0.888 -0.392 ----- 0.173 RESID 167 (H): 1.035 -0.001 -0.114 0.068 1.090 -0.576 RESID 168 (D): -1.093 0.143 0.560 0.447 0.534 -0.209 RESID 169 (I): -0.005 0.131 0.695 -0.971 -0.807 0.671 RESID 170 (A): 2.537 -0.766 -0.068 0.254 -0.930 0.326 RESID 171 (G): -1.026 ----- -0.920 -0.423 ----- -0.305 RESID 172 (T): -0.343 -0.011 -0.240 -0.078 -0.619 -0.099 RESID 173 (A): -1.974 -0.082 -0.938 -0.351 0.796 0.038 RESID 174 (A): -3.312 -0.037 -1.328 -1.827 2.654 -0.024 RESID 175 (T): -4.259 -0.253 -1.027 -0.652 1.465 -0.267 RESID 176 (R): 2.779 -0.269 -0.006 -0.674 1.237 0.468 RESID 177 (T): 0.827 -0.058 0.249 0.076 0.509 0.519 RESID 178 (Q): -1.011 0.179 1.072 0.006 0.397 0.091 RESID 179 (A): 1.622 -0.140 -1.946 0.312 -0.259 0.156 RESID 180 (Q): 0.542 0.028 0.894 -0.271 -0.754 -0.297 RESID 181 (E): -0.344 -0.150 0.351 0.382 0.353 0.061 RESID 182 (A): -1.813 0.109 1.778 -0.144 -0.017 -0.365 RESID 183 (V): -1.924 -0.039 -0.673 0.049 -0.396 -0.019 RESID 184 (A): -0.600 0.003 0.641 -0.469 -0.257 -0.285 RESID 185 (K): -1.072 -0.015 -0.327 0.051 0.352 -0.443 RESID 186 (E): -0.475 -0.162 -1.130 0.382 0.169 -0.171 RESID 187 (K): -0.561 -0.144 ----- 0.688 0.284 -0.114 RESID 188 (P): ----- -0.162 -1.176 -0.116 -0.139 ----- RESID 189 (G): -1.382 ----- -0.155 -0.134 ----- -0.040 RESID 190 (L): -0.994 -0.526 -0.103 -0.339 -1.043 -0.066 RESID 191 (V): 3.097 -0.020 -0.731 -0.260 -0.222 -0.790 RESID 192 (L): 1.907 -0.261 -0.235 0.370 -3.376 -0.341 RESID 193 (A): 1.834 -0.209 -0.184 0.525 -0.402 0.757 RESID 194 (D): 4.575 0.050 -3.321 -0.105 -0.234 0.409 RESID 195 (I): -2.974 -0.183 0.119 3.309 0.635 1.348 RESID 196 (Q): 0.056 0.148 -0.882 0.756 -0.154 0.599 RESID 197 (L): 2.058 0.071 2.203 1.715 -5.080 -0.285 RESID 198 (A): -5.349 0.058 -0.253 1.585 1.514 -1.266 RESID 199 (D): -3.921 0.204 -0.105 -1.817 -0.793 0.349 RESID 200 (G): 0.025 ----- 0.119 -0.094 ----- -0.146 RESID 201 (S): 0.219 -0.250 -1.360 1.214 -0.741 -0.051 RESID 202 (S): -4.828 0.369 1.993 -3.897 0.627 0.385 RESID 203 (G): 4.188 ----- 0.540 -0.842 ----- 1.887 RESID 204 (I): -1.550 -0.203 0.539 0.882 0.509 0.078 RESID 205 (D): -1.189 0.000 -0.794 -0.548 -0.828 -0.911 RESID 206 (A): -4.418 0.137 -0.611 -0.559 -0.045 0.213 RESID 207 (V): -1.011 -0.138 -0.749 1.102 0.735 -0.027 RESID 208 (E): 1.531 0.028 1.280 0.439 -0.251 -0.072 RESID 209 (D): 0.899 -0.132 1.845 0.089 -0.046 0.246 RESID 210 (I): 3.116 -0.104 -0.275 1.979 0.559 0.273 RESID 211 (L): 0.555 0.423 -4.777 -1.292 0.240 0.627 RESID 212 (G): 0.217 ----- -0.447 0.080 ----- -0.234 RESID 213 (Q): -0.367 -0.079 -0.547 0.248 0.686 0.187 RESID 214 (F): 0.817 0.029 -0.928 -0.595 0.473 0.702 RESID 215 (D): -2.009 -0.178 0.620 1.044 1.308 -0.320 RESID 216 (V): -1.306 0.274 ----- -0.481 -0.388 -0.988 RESID 217 (P): ----- -0.207 0.020 0.537 -0.856 ----- RESID 218 (V): -1.113 -0.125 -0.310 -1.412 1.542 -0.232 RESID 219 (I): 1.073 -0.193 0.943 -0.666 1.116 -0.109 RESID 220 (F): -1.517 0.359 -0.131 1.533 3.286 -1.253 RESID 221 (I): -1.381 0.116 -0.454 -0.059 0.025 0.235 RESID 222 (T): -4.847 0.507 -1.059 -0.805 -1.417 -0.853 RESID 223 (A): 6.323 0.104 -0.525 0.113 0.569 0.815 RESID 224 (Y): 1.551 0.386 ----- 0.359 1.123 2.186 RESID 225 (P): ----- -0.308 -0.603 -0.129 0.222 ----- RESID 226 (E): 2.626 -0.033 -0.176 0.466 -0.980 1.377 RESID 227 (R): -0.869 -0.043 -1.429 -0.040 -0.055 0.315 RESID 228 (L): -1.045 -0.073 0.806 -0.334 0.503 0.121 RESID 229 (L): 5.252 -0.053 0.261 0.007 -0.531 0.104 RESID 230 (T): -2.596 -0.155 0.287 -0.387 0.669 -0.164 RESID 231 (G): 0.123 ----- -0.702 0.503 ----- 0.200 RESID 232 (D): 1.608 0.328 -0.846 -1.343 0.141 0.202 RESID 233 (R): 1.871 0.112 ----- -2.599 1.171 -0.096 RESID 234 (P): ----- -0.018 0.982 -0.207 0.074 ----- RESID 235 (E): 1.185 -0.554 ----- 1.956 -3.032 0.282 RESID 236 (P): ----- 0.131 -0.062 -0.228 -0.323 ----- RESID 237 (T): 0.099 -0.091 -0.148 0.250 0.352 -0.493 RESID 238 (Y): -0.588 0.293 0.011 -0.936 0.109 0.592 RESID 239 (L): 1.997 -0.116 -0.488 0.276 0.278 0.037 RESID 240 (V): 3.019 -0.248 -0.635 0.422 -0.586 0.363 RESID 241 (T): -1.344 -0.241 0.455 -0.092 -0.735 -0.328 RESID 242 (K): -1.338 -0.281 ----- 0.393 3.052 -0.731 RESID 243 (P): ----- -0.035 0.270 -0.091 2.192 ----- RESID 244 (F): 1.515 0.417 -0.057 -1.692 1.364 0.591 RESID 245 (Q): -1.997 0.182 1.002 -0.912 0.486 0.174 RESID 246 (E): -0.085 -0.265 0.368 0.987 -0.043 0.350 RESID 247 (S): -1.215 -0.174 0.214 -1.211 -1.006 0.198 RESID 248 (T): -0.550 0.020 0.735 -0.702 0.177 -0.039 RESID 249 (V): 1.511 -0.316 -0.918 1.067 0.665 -1.023 RESID 250 (R): -1.065 -0.104 -0.402 0.650 0.787 -0.147 RESID 251 (T): -1.388 -0.021 -0.478 -0.953 0.583 -0.120 RESID 252 (T): 0.454 -0.078 -1.008 1.189 -0.588 0.056 RESID 253 (I): -1.075 -0.331 -1.295 1.364 0.151 -0.372 RESID 254 (S): -2.564 -0.159 0.058 0.725 -0.898 -0.611 RESID 255 (Q): 0.709 -0.247 -0.389 0.542 0.462 0.304 RESID 256 (A): -1.862 0.039 0.239 0.097 0.151 0.121 RESID 257 (L): -2.402 -0.002 -1.581 -1.149 -0.450 -0.262 RESID 258 (F): -1.207 0.095 0.509 -0.828 -0.440 -0.313 RESID 259 (F): 2.434 -0.053 1.112 -0.125 -0.481 0.165 RESID 260 (Q): 3.091 0.007 1.187 2.166 -1.951 0.327 RESID 261 (N): 1.976 0.342 0.814 -0.434 1.748 -0.551 RESID 262 (S): 5.943 0.417 ----- -1.739 0.766 -0.066 RESID 263 (P): ----- 0.205 -0.411 0.483 0.510 ----- RESID 264 (T): -6.433 0.236 -0.286 -1.010 0.921 -0.053 RESID 265 (A): 3.350 0.013 -0.232 -0.219 1.588 0.100 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 118 Average Difference: -0.003 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 135 Average Difference: -0.015 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.512 ppm Count: 119 Average Difference: 0.239 +/- 1.499 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 127 Average Difference: -0.027 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 119 Average Difference: -0.167 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 118 Average Difference: -0.084 +/- 0.579 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.789 -0.417 RESID 139 (A): C 177.850 177.850 177.945 -0.095 RESID 139 (A): CA 52.408 52.408 53.091 -0.683 RESID 139 (A): CB 19.579 19.579 19.191 0.388 RESID 140 (M): N 120.049 120.049 118.310 1.739 RESID 140 (M): HA 4.421 4.421 4.945 -0.524 RESID 140 (M): C 176.756 176.756 175.696 1.060 RESID 140 (M): CA 56.070 56.070 54.914 1.156 RESID 140 (M): CB 32.650 32.650 33.502 -0.852 RESID 140 (M): H 8.572 8.572 7.944 0.628 RESID 141 (G): N 111.347 111.347 107.701 3.646 RESID 141 (G): C 173.854 173.854 174.098 -0.244 RESID 141 (G): CA 45.331 45.331 44.838 0.493 RESID 141 (G): H 8.515 8.515 8.273 0.242 RESID 142 (S): N 116.088 116.088 116.822 -0.734 RESID 142 (S): HA 4.741 4.741 4.404 0.337 RESID 142 (S): C 174.411 174.411 174.142 0.269 RESID 142 (S): CA 58.188 58.188 58.311 -0.123 RESID 142 (S): CB 64.751 64.751 64.487 0.264 RESID 142 (S): H 7.980 7.980 7.652 0.328 RESID 143 (T): N 123.817 123.817 119.521 4.296 RESID 143 (T): HA 4.594 4.594 4.532 0.062 RESID 143 (T): C 171.685 171.685 173.478 -1.793 RESID 143 (T): CA 61.526 61.526 61.606 -0.080 RESID 143 (T): CB 69.918 69.918 72.115 -2.197 RESID 143 (T): H 10.544 10.544 8.226 2.318 RESID 144 (N): N 121.522 121.522 125.329 -3.807 RESID 144 (N): HA 5.129 5.129 4.820 0.309 RESID 144 (N): C 174.936 174.936 174.025 0.911 RESID 144 (N): CA 51.150 51.150 52.947 -1.797 RESID 144 (N): CB 38.750 38.750 38.278 0.472 RESID 144 (N): H 8.838 8.838 8.773 0.065 RESID 145 (V): N 124.198 124.198 122.523 1.675 RESID 145 (V): HA 4.600 4.600 4.597 0.003 RESID 145 (V): C 175.930 175.930 175.554 0.376 RESID 145 (V): CA 62.186 62.186 61.454 0.732 RESID 145 (V): CB 34.662 34.662 33.968 0.694 RESID 145 (V): H 9.008 9.008 8.725 0.283 RESID 146 (L): N 131.305 131.305 130.090 1.215 RESID 146 (L): HA 4.951 4.951 5.082 -0.131 RESID 146 (L): C 173.573 173.573 175.004 -1.431 RESID 146 (L): CA 53.505 53.505 53.605 -0.100 RESID 146 (L): CB 44.500 44.500 43.931 0.569 RESID 146 (L): H 8.785 8.785 9.087 -0.302 RESID 147 (I): N 127.623 127.623 128.472 -0.849 RESID 147 (I): HA 4.497 4.497 4.255 0.242 RESID 147 (I): C 174.228 174.228 174.771 -0.543 RESID 147 (I): CA 61.109 61.109 60.608 0.501 RESID 147 (I): CB 40.243 40.243 37.836 2.407 RESID 147 (I): H 8.198 8.198 8.932 -0.734 RESID 148 (I): N 128.919 128.919 129.324 -0.405 RESID 148 (I): HA 4.957 4.957 4.646 0.311 RESID 148 (I): C 174.672 174.672 175.178 -0.506 RESID 148 (I): CA 59.822 59.822 60.859 -1.038 RESID 148 (I): CB 38.309 38.309 37.414 0.895 RESID 148 (I): H 9.375 9.375 8.831 0.544 RESID 149 (E): N 126.260 126.260 127.763 -1.503 RESID 149 (E): HA 4.196 4.196 4.591 -0.395 RESID 149 (E): C 173.474 173.474 174.628 -1.154 RESID 149 (E): CA 57.720 57.720 55.627 2.093 RESID 149 (E): CB 30.857 30.857 33.166 -2.309 RESID 149 (E): H 8.396 8.396 8.134 0.262 RESID 150 (D): N 124.627 124.627 126.498 -1.871 RESID 150 (D): HA 4.698 4.698 4.560 0.138 RESID 150 (D): C 175.705 175.705 176.998 -1.293 RESID 150 (D): CA 54.449 54.449 55.543 -1.094 RESID 150 (D): CB 42.112 42.112 41.525 0.587 RESID 150 (D): H 8.983 8.983 8.762 0.221 RESID 151 (E): N 127.248 127.248 120.523 6.725 RESID 151 (E): HA 4.805 4.805 4.578 0.227 RESID 151 (E): CA 54.820 54.820 54.479 0.341 RESID 151 (E): CB 29.553 29.553 29.967 -0.414 RESID 151 (E): H 10.377 10.377 8.229 2.148 RESID 152 (P): HA 4.438 4.438 4.228 0.210 RESID 152 (P): C 178.672 178.672 178.053 0.619 RESID 152 (P): CA 65.091 65.091 65.710 -0.619 RESID 152 (P): CB 32.596 32.596 31.847 0.749 RESID 153 (L): N 116.564 116.564 118.717 -2.153 RESID 153 (L): HA 4.163 4.163 4.061 0.102 RESID 153 (L): C 180.216 180.216 179.097 1.119 RESID 153 (L): CA 58.354 58.354 58.077 0.277 RESID 153 (L): CB 41.717 41.717 41.413 0.304 RESID 153 (L): H 8.896 8.896 7.990 0.906 RESID 154 (I): N 117.753 117.753 118.250 -0.497 RESID 154 (I): HA 4.078 4.078 3.841 0.237 RESID 154 (I): C 177.900 177.900 178.390 -0.490 RESID 154 (I): CA 62.874 62.874 64.534 -1.660 RESID 154 (I): CB 36.800 36.800 37.691 -0.891 RESID 154 (I): H 7.110 7.110 7.776 -0.666 RESID 155 (S): N 115.948 115.948 116.824 -0.876 RESID 155 (S): HA 3.817 3.817 4.131 -0.314 RESID 155 (S): C 176.890 176.890 176.695 0.195 RESID 155 (S): CA 62.662 62.662 62.316 0.346 RESID 155 (S): CB 62.218 62.218 63.230 -1.012 RESID 155 (S): H 8.648 8.648 8.567 0.081 RESID 156 (M): N 118.403 118.403 119.003 -0.600 RESID 156 (M): HA 4.218 4.218 4.683 -0.465 RESID 156 (M): C 177.999 177.999 178.178 -0.179 RESID 156 (M): CA 59.139 59.139 58.222 0.917 RESID 156 (M): CB 33.131 33.131 32.330 0.801 RESID 156 (M): H 8.511 8.511 8.498 0.013 RESID 157 (Q): N 120.125 120.125 121.114 -0.989 RESID 157 (Q): HA 4.214 4.214 4.146 0.068 RESID 157 (Q): C 179.832 179.832 178.362 1.470 RESID 157 (Q): CA 59.096 59.096 58.658 0.438 RESID 157 (Q): CB 28.500 28.500 28.341 0.159 RESID 157 (Q): H 7.428 7.428 7.753 -0.325 RESID 158 (L): N 119.948 119.948 119.995 -0.047 RESID 158 (L): HA 4.010 4.010 3.878 0.132 RESID 158 (L): C 178.184 178.184 179.048 -0.864 RESID 158 (L): CA 57.949 57.949 57.877 0.072 RESID 158 (L): CB 42.155 42.155 41.444 0.711 RESID 158 (L): H 8.605 8.605 8.604 0.001 RESID 159 (E): N 121.338 121.338 119.940 1.398 RESID 159 (E): HA 3.649 3.649 3.862 -0.213 RESID 159 (E): C 178.262 178.262 178.711 -0.449 RESID 159 (E): CA 60.368 60.368 60.026 0.342 RESID 159 (E): CB 29.903 29.903 29.374 0.529 RESID 159 (E): H 8.958 8.958 8.433 0.525 RESID 160 (D): N 118.294 118.294 120.006 -1.712 RESID 160 (D): HA 4.345 4.345 4.386 -0.041 RESID 160 (D): C 179.444 179.444 178.606 0.838 RESID 160 (D): CA 57.459 57.459 57.250 0.209 RESID 160 (D): CB 40.550 40.550 40.827 -0.277 RESID 160 (D): H 8.141 8.141 7.939 0.202 RESID 161 (L): N 122.359 122.359 121.117 1.242 RESID 161 (L): HA 4.121 4.121 4.023 0.098 RESID 161 (L): C 180.241 180.241 178.957 1.284 RESID 161 (L): CA 58.595 58.595 57.913 0.682 RESID 161 (L): CB 42.630 42.630 42.237 0.393 RESID 161 (L): H 8.103 8.103 8.223 -0.120 RESID 162 (V): N 120.495 120.495 117.663 2.832 RESID 162 (V): HA 3.450 3.450 3.781 -0.331 RESID 162 (V): C 178.671 178.671 177.708 0.963 RESID 162 (V): CA 67.731 67.731 64.667 3.064 RESID 162 (V): CB 31.807 31.807 31.442 0.365 RESID 162 (V): H 8.832 8.832 8.312 0.520 RESID 163 (R): N 119.183 119.183 121.005 -1.822 RESID 163 (R): HA 4.525 4.525 4.398 0.127 RESID 163 (R): C 166.849 166.849 179.295 -12.446 RESID 163 (R): CA 59.766 59.766 59.453 0.313 RESID 163 (R): CB 30.068 30.068 29.794 0.274 RESID 163 (R): H 8.540 8.540 8.336 0.204 RESID 164 (S): N 118.241 118.241 115.345 2.896 RESID 164 (S): HA 4.327 4.327 4.315 0.012 RESID 164 (S): C 175.629 175.629 175.958 -0.329 RESID 164 (S): CA 61.533 61.533 61.164 0.369 RESID 164 (S): CB 62.569 62.569 63.035 -0.466 RESID 164 (S): H 8.370 8.370 8.360 0.010 RESID 165 (L): N 121.488 121.488 119.606 1.882 RESID 165 (L): HA 4.292 4.292 4.337 -0.045 RESID 165 (L): C 176.511 176.511 176.731 -0.220 RESID 165 (L): CA 54.762 54.762 55.072 -0.310 RESID 165 (L): CB 43.578 43.578 42.180 1.398 RESID 165 (L): H 7.284 7.284 7.359 -0.075 RESID 166 (G): N 106.004 106.004 105.485 0.519 RESID 166 (G): C 173.663 173.663 174.108 -0.445 RESID 166 (G): CA 44.759 44.759 45.249 -0.490 RESID 166 (G): H 7.894 7.894 7.956 -0.062 RESID 167 (H): N 119.094 119.094 118.473 0.621 RESID 167 (H): HA 5.035 5.035 5.180 -0.145 RESID 167 (H): C 174.072 174.072 174.418 -0.346 RESID 167 (H): CA 55.259 55.259 55.616 -0.357 RESID 167 (H): CB 32.622 32.622 32.100 0.522 RESID 167 (H): H 7.023 7.023 7.804 -0.781 RESID 168 (D): N 118.751 118.751 119.647 -0.896 RESID 168 (D): HA 5.031 5.031 4.985 0.046 RESID 168 (D): C 175.156 175.156 175.783 -0.627 RESID 168 (D): CA 52.554 52.554 53.044 -0.490 RESID 168 (D): CB 44.032 44.032 44.489 -0.457 RESID 168 (D): H 8.507 8.507 8.784 -0.277 RESID 169 (I): N 120.694 120.694 119.876 0.818 RESID 169 (I): HA 4.634 4.634 4.524 0.110 RESID 169 (I): C 176.435 176.435 175.908 0.527 RESID 169 (I): CA 58.223 58.223 59.296 -1.073 RESID 169 (I): CB 37.254 37.254 36.954 0.300 RESID 169 (I): H 8.907 8.907 8.484 0.423 RESID 170 (A): N 131.903 131.903 128.962 2.941 RESID 170 (A): HA 4.232 4.232 4.657 -0.425 RESID 170 (A): C 177.231 177.231 177.095 0.136 RESID 170 (A): CA 52.666 52.666 52.409 0.257 RESID 170 (A): CB 19.713 19.713 20.709 -0.996 RESID 170 (A): H 9.123 9.123 8.823 0.300 RESID 171 (G): N 102.879 102.879 103.785 -0.906 RESID 171 (G): C 170.564 170.564 171.756 -1.192 RESID 171 (G): CA 44.739 44.739 45.004 -0.265 RESID 171 (G): H 7.147 7.147 7.399 -0.252 RESID 172 (T): N 112.386 112.386 112.331 0.055 RESID 172 (T): HA 5.365 5.365 5.205 0.160 RESID 172 (T): C 173.404 173.404 173.594 -0.190 RESID 172 (T): CA 59.777 59.777 60.098 -0.321 RESID 172 (T): CB 70.548 70.548 71.157 -0.609 RESID 172 (T): H 8.192 8.192 8.270 -0.078 RESID 173 (A): N 124.898 124.898 125.982 -1.084 RESID 173 (A): HA 4.742 4.742 4.875 -0.134 RESID 173 (A): C 174.821 174.821 175.771 -0.950 RESID 173 (A): CA 50.742 50.742 51.427 -0.685 RESID 173 (A): CB 22.414 22.414 21.360 1.054 RESID 173 (A): H 8.978 8.978 8.911 0.067 RESID 174 (A): N 120.742 120.742 125.102 -4.360 RESID 174 (A): HA 4.311 4.311 4.525 -0.214 RESID 174 (A): C 175.031 175.031 176.137 -1.106 RESID 174 (A): CA 51.389 51.389 53.794 -2.405 RESID 174 (A): CB 21.526 21.526 19.594 1.932 RESID 174 (A): H 8.696 8.696 9.612 -0.916 RESID 175 (T): N 103.075 103.075 107.014 -3.939 RESID 175 (T): HA 4.440 4.440 4.601 -0.161 RESID 175 (T): C 173.587 173.587 174.410 -0.823 RESID 175 (T): CA 59.317 59.317 59.809 -0.492 RESID 175 (T): CB 73.424 73.424 72.187 1.237 RESID 175 (T): H 7.169 7.169 7.163 0.006 RESID 176 (R): N 124.671 124.671 121.400 3.271 RESID 176 (R): HA 3.797 3.797 4.038 -0.241 RESID 176 (R): C 177.830 177.830 177.964 -0.134 RESID 176 (R): CA 59.852 59.852 60.726 -0.874 RESID 176 (R): CB 31.614 31.614 30.418 1.196 RESID 176 (R): H 8.790 8.790 8.162 0.628 RESID 177 (T): N 116.553 116.553 115.764 0.789 RESID 177 (T): HA 3.931 3.931 4.168 -0.237 RESID 177 (T): C 176.711 176.711 176.966 -0.255 RESID 177 (T): CA 66.718 66.718 66.678 0.040 RESID 177 (T): CB 68.840 68.840 68.083 0.757 RESID 177 (T): H 8.855 8.855 8.366 0.489 RESID 178 (Q): N 119.534 119.534 120.520 -0.986 RESID 178 (Q): HA 4.184 4.184 3.983 0.201 RESID 178 (Q): C 179.349 179.349 178.257 1.092 RESID 178 (Q): CA 58.844 58.844 58.989 -0.145 RESID 178 (Q): CB 28.925 28.925 28.465 0.460 RESID 178 (Q): H 7.977 7.977 8.011 -0.034 RESID 179 (A): N 124.380 124.380 122.432 1.948 RESID 179 (A): HA 3.844 3.844 4.003 -0.159 RESID 179 (A): C 177.875 177.875 179.745 -1.870 RESID 179 (A): CA 55.636 55.636 55.207 0.429 RESID 179 (A): CB 17.738 17.738 18.043 -0.305 RESID 179 (A): H 8.059 8.059 7.637 0.422 RESID 180 (Q): N 117.680 117.680 117.440 0.240 RESID 180 (Q): HA 3.967 3.967 3.912 0.055 RESID 180 (Q): C 179.868 179.868 178.977 0.891 RESID 180 (Q): CA 58.799 58.799 59.105 -0.306 RESID 180 (Q): CB 27.969 27.969 28.627 -0.658 RESID 180 (Q): H 7.906 7.906 8.088 -0.182 RESID 181 (E): N 119.073 119.073 119.456 -0.383 RESID 181 (E): HA 4.017 4.017 4.088 -0.071 RESID 181 (E): C 179.128 179.128 178.766 0.362 RESID 181 (E): CA 58.951 58.951 58.906 0.045 RESID 181 (E): CB 29.706 29.706 29.345 0.361 RESID 181 (E): H 8.000 8.000 8.138 -0.138 RESID 182 (A): N 121.523 121.523 122.803 -1.280 RESID 182 (A): HA 4.178 4.178 4.021 0.157 RESID 182 (A): C 181.080 181.080 179.564 1.516 RESID 182 (A): CA 55.304 55.304 55.563 -0.259 RESID 182 (A): CB 18.519 18.519 18.480 0.039 RESID 182 (A): H 8.129 8.129 8.352 -0.223 RESID 183 (V): N 115.121 115.121 114.862 0.259 RESID 183 (V): HA 4.338 4.338 4.521 -0.183 RESID 183 (V): C 176.212 176.212 177.280 -1.068 RESID 183 (V): CA 63.837 63.837 64.196 -0.359 RESID 183 (V): CB 31.623 31.623 30.987 0.636 RESID 183 (V): H 7.878 7.878 7.830 0.048 RESID 184 (A): N 120.894 120.894 121.909 -1.015 RESID 184 (A): HA 4.192 4.192 4.137 0.055 RESID 184 (A): C 179.232 179.232 179.087 0.145 RESID 184 (A): CA 53.883 53.883 54.198 -0.315 RESID 184 (A): CB 18.519 18.519 18.900 -0.381 RESID 184 (A): H 7.390 7.390 7.631 -0.241 RESID 185 (K): N 116.551 116.551 117.210 -0.659 RESID 185 (K): HA 4.228 4.228 4.328 -0.100 RESID 185 (K): C 176.737 176.737 176.933 -0.196 RESID 185 (K): CA 57.988 57.988 57.632 0.356 RESID 185 (K): CB 33.779 33.779 33.783 -0.004 RESID 185 (K): H 7.263 7.263 7.729 -0.466 RESID 186 (E): N 119.167 119.167 119.840 -0.673 RESID 186 (E): HA 4.298 4.298 4.451 -0.153 RESID 186 (E): C 173.007 173.007 174.553 -1.546 RESID 186 (E): CA 55.551 55.551 55.241 0.310 RESID 186 (E): CB 32.828 32.828 32.661 0.167 RESID 186 (E): H 7.798 7.798 8.393 -0.595 RESID 187 (K): N 126.758 126.758 127.395 -0.637 RESID 187 (K): HA 4.107 4.107 4.380 -0.273 RESID 187 (K): CA 54.033 54.033 53.616 0.417 RESID 187 (K): CB 32.495 32.495 32.275 0.220 RESID 187 (K): H 8.374 8.374 8.556 -0.182 RESID 188 (P): HA 4.513 4.513 4.666 -0.153 RESID 188 (P): C 175.011 175.011 176.389 -1.378 RESID 188 (P): CA 62.047 62.047 62.317 -0.270 RESID 188 (P): CB 32.894 32.894 32.904 -0.010 RESID 189 (G): N 106.410 106.410 107.276 -0.866 RESID 189 (G): C 172.966 172.966 173.841 -0.875 RESID 189 (G): CA 44.584 44.584 44.580 0.004 RESID 189 (G): H 8.805 8.805 8.737 0.068 RESID 190 (L): N 117.555 117.555 119.580 -2.025 RESID 190 (L): HA 4.451 4.451 4.983 -0.532 RESID 190 (L): C 173.638 173.638 174.298 -0.660 RESID 190 (L): CA 54.929 54.929 53.953 0.976 RESID 190 (L): CB 44.702 44.702 45.989 -1.287 RESID 190 (L): H 7.198 7.198 7.526 -0.328 RESID 191 (V): N 126.262 126.262 121.062 5.200 RESID 191 (V): HA 4.893 4.893 5.026 -0.133 RESID 191 (V): C 173.150 173.150 174.319 -1.169 RESID 191 (V): CA 60.780 60.780 60.698 0.082 RESID 191 (V): CB 35.013 35.013 35.008 0.006 RESID 191 (V): H 8.219 8.219 8.695 -0.476 RESID 192 (L): N 128.115 128.115 122.805 5.310 RESID 192 (L): HA 5.109 5.109 5.392 -0.283 RESID 192 (L): C 175.079 175.079 175.029 0.050 RESID 192 (L): CA 53.229 53.229 52.049 1.180 RESID 192 (L): CB 41.659 41.659 44.775 -3.116 RESID 192 (L): H 8.764 8.764 9.206 -0.442 RESID 193 (A): N 125.628 125.628 119.581 6.047 RESID 193 (A): HA 5.128 5.128 5.096 0.032 RESID 193 (A): C 174.921 174.921 175.249 -0.328 RESID 193 (A): CA 51.887 51.887 51.735 0.152 RESID 193 (A): CB 22.181 22.181 22.141 0.040 RESID 193 (A): H 8.931 8.931 8.006 0.925 RESID 194 (D): N 124.084 124.084 119.802 4.282 RESID 194 (D): HA 5.387 5.387 5.391 -0.004 RESID 194 (D): C 173.671 173.671 177.089 -3.418 RESID 194 (D): CA 52.041 52.041 52.274 -0.233 RESID 194 (D): CB 44.040 44.040 43.974 0.067 RESID 194 (D): H 8.505 8.505 8.138 0.367 RESID 195 (I): N 117.147 117.147 119.549 -2.402 RESID 195 (I): HA 4.068 4.068 4.191 -0.123 RESID 195 (I): C 176.745 176.745 177.095 -0.350 RESID 195 (I): CA 65.553 65.553 62.043 3.510 RESID 195 (I): CB 39.109 39.109 38.698 0.411 RESID 195 (I): H 9.353 9.353 8.133 1.220 RESID 196 (Q): N 121.376 121.376 121.269 0.107 RESID 196 (Q): HA 4.553 4.553 4.356 0.197 RESID 196 (Q): C 174.436 174.436 175.715 -1.279 RESID 196 (Q): CA 56.069 56.069 55.620 0.449 RESID 196 (Q): CB 28.371 28.371 28.547 -0.176 RESID 196 (Q): H 8.454 8.454 7.936 0.518 RESID 197 (L): N 127.637 127.637 125.746 1.891 RESID 197 (L): HA 4.655 4.655 4.460 0.195 RESID 197 (L): C 180.172 180.172 178.083 2.089 RESID 197 (L): CA 54.928 54.928 53.770 1.158 RESID 197 (L): CB 38.236 38.236 42.864 -4.628 RESID 197 (L): H 7.751 7.751 8.168 -0.417 RESID 198 (A): N 119.033 119.033 123.935 -4.902 RESID 198 (A): HA 4.112 4.112 4.059 0.053 RESID 198 (A): C 178.275 178.275 178.495 -0.220 RESID 198 (A): CA 56.750 56.750 55.002 1.748 RESID 198 (A): CB 20.333 20.333 18.776 1.557 RESID 198 (A): H 7.753 7.753 8.999 -1.246 RESID 199 (D): N 113.794 113.794 117.537 -3.743 RESID 199 (D): HA 4.746 4.746 4.534 0.212 RESID 199 (D): C 177.074 177.074 177.212 -0.138 RESID 199 (D): CA 52.247 52.247 54.213 -1.966 RESID 199 (D): CB 40.258 40.258 41.115 -0.857 RESID 199 (D): H 8.590 8.590 8.255 0.335 RESID 200 (G): N 107.706 107.706 107.349 0.357 RESID 200 (G): C 174.375 174.375 174.274 0.101 RESID 200 (G): CA 45.253 45.253 44.959 0.294 RESID 200 (G): H 7.755 7.755 7.632 0.123 RESID 201 (S): N 115.397 115.397 114.636 0.761 RESID 201 (S): HA 4.333 4.333 4.535 -0.202 RESID 201 (S): C 172.199 172.199 173.615 -1.416 RESID 201 (S): CA 58.962 58.962 57.693 1.269 RESID 201 (S): CB 64.008 64.008 64.481 -0.473 RESID 201 (S): H 7.837 7.837 7.874 -0.037 RESID 202 (S): N 111.618 111.618 115.773 -4.155 RESID 202 (S): HA 5.530 5.530 5.229 0.301 RESID 202 (S): C 177.991 177.991 176.517 1.474 RESID 202 (S): CA 54.380 54.380 56.701 -2.321 RESID 202 (S): CB 64.986 64.986 64.520 0.466 RESID 202 (S): H 8.845 8.845 8.506 0.339 RESID 203 (G): N 118.568 118.568 115.314 3.254 RESID 203 (G): C 176.129 176.129 175.841 0.288 RESID 203 (G): CA 46.211 46.211 46.962 -0.752 RESID 203 (G): H 11.030 11.030 9.292 1.738 RESID 204 (I): N 119.896 119.896 121.489 -1.593 RESID 204 (I): HA 3.749 3.749 3.992 -0.243 RESID 204 (I): C 177.985 177.985 177.101 0.884 RESID 204 (I): CA 66.116 66.116 65.410 0.705 RESID 204 (I): CB 38.216 38.216 37.667 0.548 RESID 204 (I): H 8.056 8.056 7.621 0.435 RESID 205 (D): N 119.187 119.187 120.338 -1.151 RESID 205 (D): HA 4.386 4.386 4.350 0.036 RESID 205 (D): C 177.677 177.677 178.511 -0.834 RESID 205 (D): CA 57.136 57.136 58.341 -1.205 RESID 205 (D): CB 39.672 39.672 40.198 -0.526 RESID 205 (D): H 6.743 6.743 8.004 -1.261 RESID 206 (A): N 119.203 119.203 122.685 -3.482 RESID 206 (A): HA 4.390 4.390 4.098 0.292 RESID 206 (A): C 179.159 179.159 179.591 -0.432 RESID 206 (A): CA 54.400 54.400 54.938 -0.538 RESID 206 (A): CB 18.530 18.530 18.672 -0.142 RESID 206 (A): H 8.046 8.046 7.728 0.318 RESID 207 (V): N 117.439 117.439 118.770 -1.331 RESID 207 (V): HA 3.448 3.448 3.485 -0.037 RESID 207 (V): C 177.561 177.561 178.207 -0.646 RESID 207 (V): CA 67.581 67.581 66.957 0.624 RESID 207 (V): CB 31.701 31.701 31.735 -0.034 RESID 207 (V): H 8.143 8.143 8.131 0.012 RESID 208 (E): N 121.267 121.267 119.612 1.655 RESID 208 (E): HA 3.960 3.960 3.919 0.041 RESID 208 (E): C 180.253 180.253 178.847 1.406 RESID 208 (E): CA 60.142 60.142 59.713 0.429 RESID 208 (E): CB 28.984 28.984 29.230 -0.246 RESID 208 (E): H 8.269 8.269 8.622 -0.353 RESID 209 (D): N 120.452 120.452 120.089 0.363 RESID 209 (D): HA 4.225 4.225 4.373 -0.148 RESID 209 (D): C 179.720 179.720 178.150 1.570 RESID 209 (D): CA 57.255 57.255 57.110 0.145 RESID 209 (D): CB 40.434 40.434 40.279 0.155 RESID 209 (D): H 8.406 8.406 8.114 0.292 RESID 210 (I): N 122.144 122.144 118.882 3.262 RESID 210 (I): HA 3.484 3.484 3.633 -0.149 RESID 210 (I): C 177.600 177.600 177.643 -0.043 RESID 210 (I): CA 66.071 66.071 64.046 2.025 RESID 210 (I): CB 38.759 38.759 38.042 0.717 RESID 210 (I): H 7.691 7.691 7.113 0.578 RESID 211 (L): N 119.458 119.458 117.956 1.502 RESID 211 (L): HA 4.912 4.912 4.564 0.348 RESID 211 (L): C 174.437 174.437 178.763 -4.326 RESID 211 (L): CA 56.148 56.148 56.470 -0.322 RESID 211 (L): CB 41.300 41.300 41.690 -0.390 RESID 211 (L): H 8.921 8.921 8.484 0.437 RESID 212 (G): N 104.269 104.269 104.646 -0.377 RESID 212 (G): C 174.184 174.184 174.398 -0.214 RESID 212 (G): CA 45.883 45.883 45.772 0.111 RESID 212 (G): H 7.728 7.728 7.774 -0.046 RESID 213 (Q): N 118.283 118.283 118.796 -0.513 RESID 213 (Q): HA 4.262 4.262 4.328 -0.066 RESID 213 (Q): C 175.443 175.443 176.071 -0.628 RESID 213 (Q): CA 56.735 56.735 56.153 0.582 RESID 213 (Q): CB 31.736 31.736 30.588 1.148 RESID 213 (Q): H 7.829 7.829 7.601 0.228 RESID 214 (F): N 117.348 117.348 117.839 -0.491 RESID 214 (F): HA 4.784 4.784 4.694 0.090 RESID 214 (F): C 172.379 172.379 174.619 -2.240 RESID 214 (F): CA 55.637 55.637 55.691 -0.054 RESID 214 (F): CB 41.110 41.110 41.248 -0.138 RESID 214 (F): H 8.333 8.333 7.908 0.425 RESID 215 (D): N 118.416 118.416 121.475 -3.059 RESID 215 (D): HA 4.744 4.744 4.855 -0.111 RESID 215 (D): C 175.595 175.595 174.408 1.187 RESID 215 (D): CA 54.144 54.144 53.269 0.875 RESID 215 (D): CB 41.347 41.347 40.661 0.686 RESID 215 (D): H 8.277 8.277 8.735 -0.458 RESID 216 (V): N 121.240 121.240 121.730 -0.490 RESID 216 (V): HA 4.724 4.724 4.441 0.283 RESID 216 (V): CA 57.710 57.710 58.405 -0.695 RESID 216 (V): CB 34.908 34.908 34.999 -0.091 RESID 216 (V): H 6.952 6.952 7.782 -0.830 RESID 217 (P): HA 4.573 4.573 4.587 -0.014 RESID 217 (P): C 175.090 175.090 175.320 -0.230 RESID 217 (P): CA 62.826 62.826 62.986 -0.160 RESID 217 (P): CB 31.918 31.918 32.183 -0.265 RESID 218 (V): N 120.582 120.582 121.683 -1.101 RESID 218 (V): HA 4.817 4.817 5.179 -0.362 RESID 218 (V): C 174.878 174.878 175.086 -0.208 RESID 218 (V): CA 59.860 59.860 60.509 -0.649 RESID 218 (V): CB 35.950 35.950 35.294 0.657 RESID 218 (V): H 8.107 8.107 8.092 0.015 RESID 219 (I): N 125.822 125.822 123.766 2.056 RESID 219 (I): HA 4.440 4.440 4.643 -0.203 RESID 219 (I): C 175.690 175.690 174.608 1.082 RESID 219 (I): CA 59.507 59.507 59.898 -0.391 RESID 219 (I): CB 40.480 40.480 40.498 -0.018 RESID 219 (I): H 8.845 8.845 8.697 0.148 RESID 220 (F): N 126.126 126.126 127.261 -1.135 RESID 220 (F): HA 5.320 5.320 5.012 0.308 RESID 220 (F): C 175.260 175.260 175.133 0.127 RESID 220 (F): CA 58.438 58.438 56.751 1.687 RESID 220 (F): CB 41.983 41.983 39.383 2.600 RESID 220 (F): H 8.103 8.103 9.345 -1.242 RESID 221 (I): N 124.840 124.840 126.621 -1.781 RESID 221 (I): HA 5.361 5.361 4.987 0.374 RESID 221 (I): C 175.464 175.464 175.645 -0.181 RESID 221 (I): CA 60.751 60.751 60.792 -0.041 RESID 221 (I): CB 37.966 37.966 37.445 0.521 RESID 221 (I): H 8.420 8.420 8.231 0.189 RESID 222 (T): N 115.843 115.843 120.334 -4.491 RESID 222 (T): HA 5.722 5.722 5.126 0.596 RESID 222 (T): C 172.587 172.587 173.316 -0.729 RESID 222 (T): CA 58.885 58.885 59.321 -0.436 RESID 222 (T): CB 69.908 69.908 71.201 -1.293 RESID 222 (T): H 8.005 8.005 8.924 -0.919 RESID 223 (A): N 131.836 131.836 125.564 6.272 RESID 223 (A): HA 4.498 4.498 4.475 0.023 RESID 223 (A): C 176.059 176.059 176.585 -0.526 RESID 223 (A): CA 52.033 52.033 51.351 0.682 RESID 223 (A): CB 19.680 19.680 19.662 0.018 RESID 223 (A): H 9.495 9.495 8.715 0.780 RESID 224 (Y): N 119.898 119.898 118.567 1.331 RESID 224 (Y): HA 5.250 5.250 4.866 0.384 RESID 224 (Y): CA 55.300 55.300 54.898 0.402 RESID 224 (Y): CB 38.830 38.830 37.777 1.053 RESID 224 (Y): H 9.707 9.707 7.566 2.141 RESID 225 (P): HA 3.880 3.880 4.186 -0.306 RESID 225 (P): C 177.772 177.772 178.037 -0.265 RESID 225 (P): CA 65.160 65.160 65.262 -0.102 RESID 225 (P): CB 32.014 32.014 31.922 0.092 RESID 226 (E): N 119.771 119.771 114.619 5.152 RESID 226 (E): HA 4.102 4.102 4.065 0.037 RESID 226 (E): C 178.637 178.637 177.411 1.226 RESID 226 (E): CA 59.149 59.149 58.327 0.822 RESID 226 (E): CB 27.440 27.440 28.165 -0.725 RESID 226 (E): H 10.146 10.146 8.694 1.452 RESID 227 (R): N 119.678 119.678 118.729 0.949 RESID 227 (R): HA 4.096 4.096 4.184 -0.088 RESID 227 (R): C 176.804 176.804 177.974 -1.170 RESID 227 (R): CA 58.118 58.118 57.451 0.667 RESID 227 (R): CB 30.062 30.062 30.438 -0.376 RESID 227 (R): H 7.952 7.952 7.555 0.397 RESID 228 (L): N 116.682 116.682 118.201 -1.519 RESID 228 (L): HA 4.133 4.133 4.230 -0.097 RESID 228 (L): C 177.198 177.198 176.791 0.407 RESID 228 (L): CA 55.209 55.209 55.589 -0.380 RESID 228 (L): CB 43.142 43.142 43.199 -0.057 RESID 228 (L): H 7.633 7.633 7.701 -0.068 RESID 229 (L): N 120.432 120.432 116.900 3.532 RESID 229 (L): HA 4.552 4.552 4.509 0.043 RESID 229 (L): C 176.861 176.861 176.878 -0.017 RESID 229 (L): CA 54.065 54.065 53.988 0.077 RESID 229 (L): CB 41.061 41.061 40.040 1.021 RESID 229 (L): H 7.299 7.299 7.631 -0.332 RESID 230 (T): N 111.061 111.061 112.218 -1.157 RESID 230 (T): HA 4.320 4.320 4.302 0.018 RESID 230 (T): C 175.564 175.564 175.751 -0.187 RESID 230 (T): CA 61.865 61.865 62.751 -0.886 RESID 230 (T): CB 69.888 69.888 69.795 0.093 RESID 230 (T): H 7.474 7.474 7.654 -0.180 RESID 231 (G): N 110.256 110.256 110.404 -0.148 RESID 231 (G): C 174.123 174.123 174.795 -0.672 RESID 231 (G): CA 45.731 45.731 45.917 -0.186 RESID 231 (G): H 8.595 8.595 8.696 -0.101 RESID 232 (D): N 118.907 118.907 119.632 -0.725 RESID 232 (D): HA 4.557 4.557 4.705 -0.148 RESID 232 (D): C 175.125 175.125 176.422 -1.297 RESID 232 (D): CA 54.330 54.330 55.087 -0.757 RESID 232 (D): CB 40.764 40.764 41.247 -0.483 RESID 232 (D): H 8.237 8.237 8.282 -0.045 RESID 233 (R): N 118.957 118.957 120.367 -1.410 RESID 233 (R): HA 4.665 4.665 4.768 -0.103 RESID 233 (R): CA 53.839 53.839 52.995 0.844 RESID 233 (R): CB 30.931 30.931 29.167 1.764 RESID 233 (R): H 7.531 7.531 7.600 -0.069 RESID 234 (P): HA 4.390 4.390 4.404 -0.014 RESID 234 (P): C 176.481 176.481 175.802 0.679 RESID 234 (P): CA 62.730 62.730 62.877 -0.147 RESID 234 (P): CB 32.092 32.092 32.173 -0.081 RESID 235 (E): N 123.188 123.188 121.762 1.426 RESID 235 (E): HA 4.220 4.220 4.752 -0.532 RESID 235 (E): CA 55.405 55.405 53.472 1.933 RESID 235 (E): CB 28.910 28.910 30.211 -1.301 RESID 235 (E): H 8.640 8.640 8.243 0.397 RESID 236 (P): HA 4.573 4.573 4.516 0.057 RESID 236 (P): C 176.313 176.313 176.307 0.006 RESID 236 (P): CA 62.515 62.515 62.919 -0.404 RESID 236 (P): CB 31.870 31.870 32.262 -0.392 RESID 237 (T): N 118.410 118.410 116.311 2.099 RESID 237 (T): HA 3.808 3.808 4.041 -0.233 RESID 237 (T): C 174.155 174.155 174.392 -0.237 RESID 237 (T): CA 65.241 65.241 64.587 0.654 RESID 237 (T): CB 69.379 69.379 69.032 0.346 RESID 237 (T): H 8.094 8.094 8.527 -0.433 RESID 238 (Y): N 118.020 118.020 119.721 -1.701 RESID 238 (Y): HA 4.978 4.978 4.694 0.283 RESID 238 (Y): C 173.745 173.745 173.649 0.096 RESID 238 (Y): CA 56.602 56.602 57.075 -0.473 RESID 238 (Y): CB 41.128 41.128 40.675 0.453 RESID 238 (Y): H 8.397 8.397 8.050 0.347 RESID 239 (L): N 127.038 127.038 125.914 1.124 RESID 239 (L): HA 5.220 5.220 5.252 -0.032 RESID 239 (L): C 174.452 174.452 175.199 -0.747 RESID 239 (L): CA 54.395 54.395 53.887 0.508 RESID 239 (L): CB 45.258 45.258 44.917 0.341 RESID 239 (L): H 8.665 8.665 8.646 0.019 RESID 240 (V): N 129.938 129.938 127.042 2.896 RESID 240 (V): HA 4.335 4.335 4.518 -0.183 RESID 240 (V): C 174.425 174.425 174.971 -0.546 RESID 240 (V): CA 61.176 61.176 61.213 -0.037 RESID 240 (V): CB 34.295 34.295 35.163 -0.868 RESID 240 (V): H 9.692 9.692 9.283 0.409 RESID 241 (T): N 116.880 116.880 119.136 -2.256 RESID 241 (T): HA 5.040 5.040 5.407 -0.367 RESID 241 (T): C 175.085 175.085 174.596 0.489 RESID 241 (T): CA 60.680 60.680 60.359 0.321 RESID 241 (T): CB 69.481 69.481 70.261 -0.780 RESID 241 (T): H 8.116 8.116 8.435 -0.319 RESID 242 (K): N 120.868 120.868 123.864 -2.996 RESID 242 (K): HA 4.419 4.419 4.849 -0.430 RESID 242 (K): CA 53.910 53.910 54.291 -0.381 RESID 242 (K): CB 34.800 34.800 32.688 2.112 RESID 242 (K): H 7.388 7.388 8.113 -0.725 RESID 243 (P): HA 4.435 4.435 4.317 0.118 RESID 243 (P): C 175.886 175.886 175.544 0.342 RESID 243 (P): CA 62.162 62.162 62.592 -0.430 RESID 243 (P): CB 34.322 34.322 31.920 2.402 RESID 244 (F): N 118.983 118.983 120.926 -1.943 RESID 244 (F): HA 5.286 5.286 4.891 0.395 RESID 244 (F): C 175.356 175.356 175.691 -0.335 RESID 244 (F): CA 54.426 54.426 56.389 -1.962 RESID 244 (F): CB 41.931 41.931 40.399 1.532 RESID 244 (F): H 7.917 7.917 7.554 0.363 RESID 245 (Q): N 119.327 119.327 121.041 -1.714 RESID 245 (Q): HA 4.720 4.720 4.531 0.189 RESID 245 (Q): C 177.795 177.795 176.566 1.229 RESID 245 (Q): CA 53.735 53.735 54.854 -1.119 RESID 245 (Q): CB 30.130 30.130 30.845 -0.715 RESID 245 (Q): H 8.875 8.875 8.489 0.386 RESID 246 (E): N 125.553 125.553 125.127 0.426 RESID 246 (E): HA 3.825 3.825 4.087 -0.262 RESID 246 (E): C 178.576 178.576 178.507 0.069 RESID 246 (E): CA 61.236 61.236 60.306 0.930 RESID 246 (E): CB 29.500 29.500 29.130 0.370 RESID 246 (E): H 9.501 9.501 9.240 0.261 RESID 247 (S): N 113.406 113.406 115.343 -1.937 RESID 247 (S): HA 4.050 4.050 4.300 -0.250 RESID 247 (S): C 176.709 176.709 176.540 0.169 RESID 247 (S): CA 61.710 61.710 62.315 -0.605 RESID 247 (S): CB 61.442 61.442 62.592 -1.150 RESID 247 (S): H 8.873 8.873 8.407 0.466 RESID 248 (T): N 119.319 119.319 119.043 0.276 RESID 248 (T): HA 4.090 4.090 4.099 -0.009 RESID 248 (T): C 177.370 177.370 176.767 0.603 RESID 248 (T): CA 65.590 65.590 66.291 -0.701 RESID 248 (T): CB 68.582 68.582 68.418 0.164 RESID 248 (T): H 7.352 7.352 8.034 -0.682 RESID 249 (V): N 123.167 123.167 122.076 1.091 RESID 249 (V): HA 3.266 3.266 3.579 -0.313 RESID 249 (V): C 176.866 176.866 177.561 -0.695 RESID 249 (V): CA 67.641 67.641 67.011 0.630 RESID 249 (V): CB 31.290 31.290 31.019 0.271 RESID 249 (V): H 7.469 7.469 8.264 -0.795 RESID 250 (R): N 118.374 118.374 118.900 -0.526 RESID 250 (R): HA 3.759 3.759 3.845 -0.086 RESID 250 (R): C 178.607 178.607 179.053 -0.446 RESID 250 (R): CA 61.175 61.175 60.238 0.937 RESID 250 (R): CB 30.753 30.753 29.857 0.896 RESID 250 (R): H 8.446 8.446 8.313 0.133 RESID 251 (T): N 114.355 114.355 116.328 -1.973 RESID 251 (T): HA 3.950 3.950 3.930 0.020 RESID 251 (T): C 176.339 176.339 176.781 -0.442 RESID 251 (T): CA 66.234 66.234 66.910 -0.676 RESID 251 (T): CB 68.930 68.930 68.671 0.259 RESID 251 (T): H 8.340 8.340 8.513 -0.173 RESID 252 (T): N 119.251 119.251 118.646 0.605 RESID 252 (T): HA 3.940 3.940 4.007 -0.067 RESID 252 (T): C 175.333 175.333 176.474 -1.141 RESID 252 (T): CA 67.744 67.744 66.848 0.896 RESID 252 (T): CB 67.891 67.891 68.495 -0.604 RESID 252 (T): H 7.935 7.935 8.009 -0.074 RESID 253 (I): N 121.428 121.428 121.916 -0.488 RESID 253 (I): HA 3.211 3.211 3.485 -0.274 RESID 253 (I): C 176.478 176.478 177.523 -1.045 RESID 253 (I): CA 66.695 66.695 65.182 1.513 RESID 253 (I): CB 37.696 37.696 37.437 0.259 RESID 253 (I): H 8.262 8.262 8.454 -0.192 RESID 254 (S): N 112.268 112.268 114.483 -2.215 RESID 254 (S): HA 4.004 4.004 4.029 -0.025 RESID 254 (S): C 176.881 176.881 176.943 -0.062 RESID 254 (S): CA 62.729 62.729 61.648 1.081 RESID 254 (S): CB 62.224 62.224 62.877 -0.653 RESID 254 (S): H 7.541 7.541 7.865 -0.324 RESID 255 (Q): N 120.823 120.823 120.173 0.650 RESID 255 (Q): HA 4.032 4.032 4.291 -0.259 RESID 255 (Q): C 177.840 177.840 178.497 -0.657 RESID 255 (Q): CA 58.907 58.907 58.034 0.873 RESID 255 (Q): CB 28.839 28.839 28.551 0.288 RESID 255 (Q): H 8.006 8.006 7.634 0.372 RESID 256 (A): N 121.072 121.072 122.532 -1.460 RESID 256 (A): HA 3.977 3.977 3.732 0.245 RESID 256 (A): C 179.612 179.612 179.272 0.340 RESID 256 (A): CA 54.335 54.335 54.582 -0.247 RESID 256 (A): CB 18.375 18.375 17.978 0.397 RESID 256 (A): H 8.134 8.134 8.015 0.119 RESID 257 (L): N 113.604 113.604 116.761 -3.157 RESID 257 (L): HA 4.238 4.238 4.363 -0.125 RESID 257 (L): C 177.969 177.969 179.198 -1.229 RESID 257 (L): CA 55.244 55.244 55.934 -0.690 RESID 257 (L): CB 41.765 41.765 41.273 0.492 RESID 257 (L): H 7.543 7.543 7.997 -0.454 RESID 258 (F): N 120.976 120.976 121.456 -0.480 RESID 258 (F): HA 4.353 4.353 4.299 0.054 RESID 258 (F): C 176.674 176.674 176.780 -0.106 RESID 258 (F): CA 59.971 59.971 60.747 -0.776 RESID 258 (F): CB 39.406 39.406 39.125 0.281 RESID 258 (F): H 7.811 7.811 8.031 -0.220 RESID 259 (F): N 118.973 118.973 119.183 -0.210 RESID 259 (F): HA 4.447 4.447 4.444 0.003 RESID 259 (F): C 175.922 175.922 174.680 1.242 RESID 259 (F): CA 58.741 58.741 58.876 -0.135 RESID 259 (F): CB 39.051 39.051 39.186 -0.135 RESID 259 (F): H 8.063 8.063 7.667 0.396 RESID 260 (Q): N 120.280 120.280 116.613 3.667 RESID 260 (Q): HA 4.200 4.200 3.880 0.320 RESID 260 (Q): C 175.597 175.597 174.439 1.158 RESID 260 (Q): CA 56.408 56.408 56.310 0.098 RESID 260 (Q): CB 29.460 29.460 26.090 3.370 RESID 260 (Q): H 7.779 7.779 7.515 0.264 RESID 261 (N): N 118.743 118.743 118.471 0.272 RESID 261 (N): HA 4.710 4.710 4.607 0.103 RESID 261 (N): C 174.821 174.821 175.810 -0.989 RESID 261 (N): CA 53.285 53.285 54.162 -0.877 RESID 261 (N): CB 39.375 39.375 39.063 0.312 RESID 261 (N): H 8.145 8.145 8.269 -0.124 RESID 262 (S): N 117.080 117.080 119.491 -2.411 RESID 262 (S): HA 4.700 4.700 4.573 0.127 RESID 262 (S): CA 56.504 56.504 55.971 0.533 RESID 262 (S): CB 63.352 63.352 63.568 -0.216 RESID 262 (S): H 8.115 8.115 8.392 -0.277 RESID 263 (P): HA 4.486 4.486 4.404 0.082 RESID 263 (P): C 177.114 177.114 175.748 1.366 RESID 263 (P): CA 63.435 63.435 63.565 -0.130 RESID 263 (P): CB 32.326 32.326 31.841 0.485 RESID 264 (T): N 113.992 113.992 114.884 -0.892 RESID 264 (T): HA 4.308 4.308 4.017 0.291 RESID 264 (T): C 174.137 174.137 173.920 0.217 RESID 264 (T): CA 61.855 61.855 62.520 -0.665 RESID 264 (T): CB 69.866 69.866 68.147 1.719 RESID 264 (T): H 8.133 8.133 8.167 -0.034 RESID 265 (A): N 127.501 127.501 126.481 1.020 RESID 265 (A): HA 4.411 4.411 4.115 0.296 RESID 265 (A): C 176.579 176.579 177.241 -0.662 RESID 265 (A): CA 52.571 52.571 52.619 -0.048 RESID 265 (A): CB 19.452 19.452 19.684 -0.232 RESID 265 (A): H 8.221 8.221 8.100 0.121 N HA C CA CB H RESID 140 (M): 1.739 -0.524 1.060 1.156 -0.852 0.628 RESID 141 (G): 3.646 ----- -0.244 0.493 ----- 0.242 RESID 142 (S): -0.734 0.337 0.269 -0.123 0.264 0.328 RESID 143 (T): 4.296 0.062 -1.793 -0.080 -2.197 2.318 RESID 144 (N): -3.807 0.309 0.911 -1.797 0.472 0.065 RESID 145 (V): 1.675 0.003 0.376 0.732 0.694 0.283 RESID 146 (L): 1.215 -0.131 -1.431 -0.100 0.569 -0.302 RESID 147 (I): -0.849 0.242 -0.543 0.501 2.407 -0.734 RESID 148 (I): -0.405 0.311 -0.506 -1.038 0.895 0.544 RESID 149 (E): -1.503 -0.395 -1.154 2.093 -2.309 0.262 RESID 150 (D): -1.871 0.138 -1.293 -1.094 0.587 0.221 RESID 151 (E): 6.725 0.227 ----- 0.341 -0.414 2.148 RESID 152 (P): ----- 0.210 0.619 -0.619 0.749 ----- RESID 153 (L): -2.153 0.102 1.119 0.277 0.304 0.906 RESID 154 (I): -0.497 0.237 -0.490 -1.660 -0.891 -0.666 RESID 155 (S): -0.876 -0.314 0.195 0.346 -1.012 0.081 RESID 156 (M): -0.600 -0.465 -0.179 0.917 0.801 0.013 RESID 157 (Q): -0.989 0.068 1.470 0.438 0.159 -0.325 RESID 158 (L): -0.047 0.132 -0.864 0.072 0.711 0.001 RESID 159 (E): 1.398 -0.213 -0.449 0.342 0.529 0.525 RESID 160 (D): -1.712 -0.041 0.838 0.209 -0.277 0.202 RESID 161 (L): 1.242 0.098 1.284 0.682 0.393 -0.120 RESID 162 (V): 2.832 -0.331 0.963 3.064 0.365 0.520 RESID 163 (R): -1.822 0.127 -12.446 0.313 0.274 0.204 RESID 164 (S): 2.896 0.012 -0.329 0.369 -0.466 0.010 RESID 165 (L): 1.882 -0.045 -0.220 -0.310 1.398 -0.075 RESID 166 (G): 0.519 ----- -0.445 -0.490 ----- -0.062 RESID 167 (H): 0.621 -0.145 -0.346 -0.357 0.522 -0.781 RESID 168 (D): -0.896 0.046 -0.627 -0.490 -0.457 -0.277 RESID 169 (I): 0.818 0.110 0.527 -1.073 0.300 0.423 RESID 170 (A): 2.941 -0.425 0.136 0.257 -0.996 0.300 RESID 171 (G): -0.906 ----- -1.192 -0.265 ----- -0.252 RESID 172 (T): 0.055 0.160 -0.190 -0.321 -0.609 -0.078 RESID 173 (A): -1.084 -0.134 -0.950 -0.685 1.054 0.067 RESID 174 (A): -4.360 -0.214 -1.106 -2.405 1.932 -0.916 RESID 175 (T): -3.939 -0.161 -0.823 -0.492 1.237 0.006 RESID 176 (R): 3.271 -0.241 -0.134 -0.874 1.196 0.628 RESID 177 (T): 0.789 -0.237 -0.255 0.040 0.757 0.489 RESID 178 (Q): -0.986 0.201 1.092 -0.145 0.460 -0.034 RESID 179 (A): 1.948 -0.159 -1.870 0.429 -0.305 0.422 RESID 180 (Q): 0.240 0.055 0.891 -0.306 -0.658 -0.182 RESID 181 (E): -0.383 -0.071 0.362 0.045 0.361 -0.138 RESID 182 (A): -1.280 0.157 1.516 -0.259 0.039 -0.223 RESID 183 (V): 0.259 -0.183 -1.068 -0.359 0.636 0.048 RESID 184 (A): -1.015 0.055 0.145 -0.315 -0.381 -0.241 RESID 185 (K): -0.659 -0.100 -0.196 0.356 -0.004 -0.466 RESID 186 (E): -0.673 -0.153 -1.546 0.310 0.167 -0.595 RESID 187 (K): -0.637 -0.273 ----- 0.417 0.220 -0.182 RESID 188 (P): ----- -0.153 -1.378 -0.270 -0.010 ----- RESID 189 (G): -0.866 ----- -0.875 0.004 ----- 0.068 RESID 190 (L): -2.025 -0.532 -0.660 0.976 -1.287 -0.328 RESID 191 (V): 5.200 -0.133 -1.169 0.082 0.006 -0.476 RESID 192 (L): 5.310 -0.283 0.050 1.180 -3.116 -0.442 RESID 193 (A): 6.047 0.032 -0.328 0.152 0.040 0.925 RESID 194 (D): 4.282 -0.004 -3.418 -0.233 0.067 0.367 RESID 195 (I): -2.402 -0.123 -0.350 3.510 0.411 1.220 RESID 196 (Q): 0.107 0.197 -1.279 0.449 -0.176 0.518 RESID 197 (L): 1.891 0.195 2.089 1.158 -4.628 -0.417 RESID 198 (A): -4.902 0.053 -0.220 1.748 1.557 -1.246 RESID 199 (D): -3.743 0.212 -0.138 -1.966 -0.857 0.335 RESID 200 (G): 0.357 ----- 0.101 0.294 ----- 0.123 RESID 201 (S): 0.761 -0.202 -1.416 1.269 -0.473 -0.037 RESID 202 (S): -4.155 0.301 1.474 -2.321 0.466 0.339 RESID 203 (G): 3.254 ----- 0.288 -0.752 ----- 1.738 RESID 204 (I): -1.593 -0.243 0.884 0.705 0.548 0.435 RESID 205 (D): -1.151 0.036 -0.834 -1.205 -0.526 -1.261 RESID 206 (A): -3.482 0.292 -0.432 -0.538 -0.142 0.318 RESID 207 (V): -1.331 -0.037 -0.646 0.624 -0.034 0.012 RESID 208 (E): 1.655 0.041 1.406 0.429 -0.246 -0.353 RESID 209 (D): 0.363 -0.148 1.570 0.145 0.155 0.292 RESID 210 (I): 3.262 -0.149 -0.043 2.025 0.717 0.578 RESID 211 (L): 1.502 0.348 -4.326 -0.322 -0.390 0.437 RESID 212 (G): -0.377 ----- -0.214 0.111 ----- -0.046 RESID 213 (Q): -0.513 -0.066 -0.628 0.582 1.148 0.228 RESID 214 (F): -0.491 0.090 -2.240 -0.054 -0.138 0.425 RESID 215 (D): -3.059 -0.111 1.187 0.875 0.686 -0.458 RESID 216 (V): -0.490 0.283 ----- -0.695 -0.091 -0.830 RESID 217 (P): ----- -0.014 -0.230 -0.160 -0.265 ----- RESID 218 (V): -1.101 -0.362 -0.208 -0.649 0.657 0.015 RESID 219 (I): 2.056 -0.203 1.082 -0.391 -0.018 0.148 RESID 220 (F): -1.135 0.308 0.127 1.687 2.600 -1.242 RESID 221 (I): -1.781 0.374 -0.181 -0.041 0.521 0.189 RESID 222 (T): -4.491 0.596 -0.729 -0.436 -1.293 -0.919 RESID 223 (A): 6.272 0.023 -0.526 0.682 0.018 0.780 RESID 224 (Y): 1.331 0.384 ----- 0.402 1.053 2.141 RESID 225 (P): ----- -0.306 -0.265 -0.102 0.092 ----- RESID 226 (E): 5.152 0.037 1.226 0.822 -0.725 1.452 RESID 227 (R): 0.949 -0.088 -1.170 0.667 -0.376 0.397 RESID 228 (L): -1.519 -0.097 0.407 -0.380 -0.057 -0.068 RESID 229 (L): 3.532 0.043 -0.017 0.077 1.021 -0.332 RESID 230 (T): -1.157 0.018 -0.187 -0.886 0.093 -0.180 RESID 231 (G): -0.148 ----- -0.672 -0.186 ----- -0.101 RESID 232 (D): -0.725 -0.148 -1.297 -0.757 -0.483 -0.045 RESID 233 (R): -1.410 -0.103 ----- 0.844 1.764 -0.069 RESID 234 (P): ----- -0.014 0.679 -0.147 -0.081 ----- RESID 235 (E): 1.426 -0.532 ----- 1.933 -1.301 0.397 RESID 236 (P): ----- 0.057 0.006 -0.404 -0.392 ----- RESID 237 (T): 2.099 -0.233 -0.237 0.654 0.346 -0.433 RESID 238 (Y): -1.701 0.283 0.096 -0.473 0.453 0.347 RESID 239 (L): 1.124 -0.032 -0.747 0.508 0.341 0.019 RESID 240 (V): 2.896 -0.183 -0.546 -0.037 -0.868 0.409 RESID 241 (T): -2.256 -0.367 0.489 0.321 -0.780 -0.319 RESID 242 (K): -2.996 -0.430 ----- -0.381 2.112 -0.725 RESID 243 (P): ----- 0.118 0.342 -0.430 2.402 ----- RESID 244 (F): -1.943 0.395 -0.335 -1.962 1.532 0.363 RESID 245 (Q): -1.714 0.189 1.229 -1.119 -0.715 0.386 RESID 246 (E): 0.426 -0.262 0.069 0.930 0.370 0.261 RESID 247 (S): -1.937 -0.250 0.169 -0.605 -1.150 0.466 RESID 248 (T): 0.276 -0.009 0.603 -0.701 0.164 -0.682 RESID 249 (V): 1.091 -0.313 -0.695 0.630 0.271 -0.795 RESID 250 (R): -0.526 -0.086 -0.446 0.937 0.896 0.133 RESID 251 (T): -1.973 0.020 -0.442 -0.676 0.259 -0.173 RESID 252 (T): 0.605 -0.067 -1.141 0.896 -0.604 -0.074 RESID 253 (I): -0.488 -0.274 -1.045 1.513 0.259 -0.192 RESID 254 (S): -2.215 -0.025 -0.062 1.081 -0.653 -0.324 RESID 255 (Q): 0.650 -0.259 -0.657 0.873 0.288 0.372 RESID 256 (A): -1.460 0.245 0.340 -0.247 0.397 0.119 RESID 257 (L): -3.157 -0.125 -1.229 -0.690 0.492 -0.454 RESID 258 (F): -0.480 0.054 -0.106 -0.776 0.281 -0.220 RESID 259 (F): -0.210 0.003 1.242 -0.135 -0.135 0.396 RESID 260 (Q): 3.667 0.320 1.158 0.098 3.370 0.264 RESID 261 (N): 0.272 0.103 -0.989 -0.877 0.312 -0.124 RESID 262 (S): -2.411 0.127 ----- 0.533 -0.216 -0.277 RESID 263 (P): ----- 0.082 1.366 -0.130 0.485 ----- RESID 264 (T): -0.892 0.291 0.217 -0.665 1.719 -0.034 RESID 265 (A): 1.020 0.296 -0.662 -0.048 -0.232 0.121 DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 118 Average Difference: -0.040 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 135 Average Difference: -0.002 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.514 ppm Count: 119 Average Difference: 0.290 +/- 1.492 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 127 Average Difference: -0.058 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 119 Average Difference: -0.142 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 118 Average Difference: -0.077 +/- 0.602 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.710 -0.338 RESID 139 (A): C 177.850 177.850 177.313 0.537 RESID 139 (A): CA 52.408 52.408 51.776 0.632 RESID 139 (A): CB 19.579 19.579 20.199 -0.620 RESID 140 (M): N 120.049 120.049 118.876 1.173 RESID 140 (M): HA 4.421 4.421 4.131 0.290 RESID 140 (M): C 176.756 176.756 176.456 0.300 RESID 140 (M): CA 56.070 56.070 55.545 0.525 RESID 140 (M): CB 32.650 32.650 30.859 1.791 RESID 140 (M): H 8.572 8.572 8.765 -0.193 RESID 141 (G): N 111.347 111.347 108.745 2.602 RESID 141 (G): C 173.854 173.854 173.743 0.111 RESID 141 (G): CA 45.331 45.331 44.478 0.853 RESID 141 (G): H 8.515 8.515 8.620 -0.105 RESID 142 (S): N 116.088 116.088 121.520 -5.432 RESID 142 (S): HA 4.741 4.741 4.507 0.234 RESID 142 (S): C 174.411 174.411 174.749 -0.338 RESID 142 (S): CA 58.188 58.188 57.828 0.360 RESID 142 (S): CB 64.751 64.751 62.505 2.246 RESID 142 (S): H 7.980 7.980 8.336 -0.356 RESID 143 (T): N 123.817 123.817 122.937 0.880 RESID 143 (T): HA 4.594 4.594 4.914 -0.320 RESID 143 (T): C 171.685 171.685 175.210 -3.525 RESID 143 (T): CA 61.526 61.526 62.117 -0.591 RESID 143 (T): CB 69.918 69.918 69.338 0.580 RESID 143 (T): H 10.544 10.544 7.553 2.991 RESID 144 (N): N 121.522 121.522 126.219 -4.697 RESID 144 (N): HA 5.129 5.129 4.680 0.449 RESID 144 (N): C 174.936 174.936 174.058 0.878 RESID 144 (N): CA 51.150 51.150 52.989 -1.839 RESID 144 (N): CB 38.750 38.750 38.773 -0.023 RESID 144 (N): H 8.838 8.838 8.324 0.514 RESID 145 (V): N 124.198 124.198 120.190 4.008 RESID 145 (V): HA 4.600 4.600 4.847 -0.247 RESID 145 (V): C 175.930 175.930 175.240 0.690 RESID 145 (V): CA 62.186 62.186 61.109 1.077 RESID 145 (V): CB 34.662 34.662 35.173 -0.511 RESID 145 (V): H 9.008 9.008 8.789 0.219 RESID 146 (L): N 131.305 131.305 128.680 2.625 RESID 146 (L): HA 4.951 4.951 5.114 -0.163 RESID 146 (L): C 173.573 173.573 174.907 -1.334 RESID 146 (L): CA 53.505 53.505 53.496 0.009 RESID 146 (L): CB 44.500 44.500 44.191 0.309 RESID 146 (L): H 8.785 8.785 8.755 0.030 RESID 147 (I): N 127.623 127.623 128.382 -0.759 RESID 147 (I): HA 4.497 4.497 4.397 0.100 RESID 147 (I): C 174.228 174.228 174.569 -0.341 RESID 147 (I): CA 61.109 61.109 60.786 0.323 RESID 147 (I): CB 40.243 40.243 38.677 1.566 RESID 147 (I): H 8.198 8.198 8.600 -0.402 RESID 148 (I): N 128.919 128.919 129.098 -0.179 RESID 148 (I): HA 4.957 4.957 4.856 0.101 RESID 148 (I): C 174.672 174.672 174.592 0.080 RESID 148 (I): CA 59.822 59.822 60.330 -0.508 RESID 148 (I): CB 38.309 38.309 38.138 0.171 RESID 148 (I): H 9.375 9.375 9.008 0.367 RESID 149 (E): N 126.260 126.260 127.461 -1.201 RESID 149 (E): HA 4.196 4.196 4.679 -0.483 RESID 149 (E): C 173.474 173.474 174.621 -1.147 RESID 149 (E): CA 57.720 57.720 55.492 2.228 RESID 149 (E): CB 30.857 30.857 33.114 -2.257 RESID 149 (E): H 8.396 8.396 8.610 -0.214 RESID 150 (D): N 124.627 124.627 126.842 -2.215 RESID 150 (D): HA 4.698 4.698 4.532 0.166 RESID 150 (D): C 175.705 175.705 176.943 -1.238 RESID 150 (D): CA 54.449 54.449 55.661 -1.212 RESID 150 (D): CB 42.112 42.112 41.836 0.276 RESID 150 (D): H 8.983 8.983 8.790 0.193 RESID 151 (E): N 127.248 127.248 120.430 6.818 RESID 151 (E): HA 4.805 4.805 4.559 0.246 RESID 151 (E): CA 54.820 54.820 54.532 0.288 RESID 151 (E): CB 29.553 29.553 29.905 -0.352 RESID 151 (E): H 10.377 10.377 8.129 2.248 RESID 152 (P): HA 4.438 4.438 4.383 0.055 RESID 152 (P): C 178.672 178.672 178.451 0.221 RESID 152 (P): CA 65.091 65.091 65.222 -0.131 RESID 152 (P): CB 32.596 32.596 31.942 0.654 RESID 153 (L): N 116.564 116.564 114.877 1.687 RESID 153 (L): HA 4.163 4.163 4.140 0.023 RESID 153 (L): C 180.216 180.216 178.138 2.078 RESID 153 (L): CA 58.354 58.354 57.206 1.148 RESID 153 (L): CB 41.717 41.717 41.402 0.315 RESID 153 (L): H 8.896 8.896 8.125 0.771 RESID 154 (I): N 117.753 117.753 117.137 0.616 RESID 154 (I): HA 4.078 4.078 4.099 -0.021 RESID 154 (I): C 177.900 177.900 177.705 0.195 RESID 154 (I): CA 62.874 62.874 63.760 -0.886 RESID 154 (I): CB 36.800 36.800 38.792 -1.992 RESID 154 (I): H 7.110 7.110 7.582 -0.472 RESID 155 (S): N 115.948 115.948 118.325 -2.377 RESID 155 (S): HA 3.817 3.817 4.144 -0.327 RESID 155 (S): C 176.890 176.890 176.747 0.143 RESID 155 (S): CA 62.662 62.662 61.979 0.683 RESID 155 (S): CB 62.218 62.218 63.092 -0.874 RESID 155 (S): H 8.648 8.648 8.547 0.101 RESID 156 (M): N 118.403 118.403 118.292 0.111 RESID 156 (M): HA 4.218 4.218 4.673 -0.455 RESID 156 (M): C 177.999 177.999 178.046 -0.047 RESID 156 (M): CA 59.139 59.139 58.217 0.922 RESID 156 (M): CB 33.131 33.131 32.514 0.617 RESID 156 (M): H 8.511 8.511 8.293 0.218 RESID 157 (Q): N 120.125 120.125 120.993 -0.868 RESID 157 (Q): HA 4.214 4.214 4.153 0.061 RESID 157 (Q): C 179.832 179.832 178.260 1.572 RESID 157 (Q): CA 59.096 59.096 58.653 0.443 RESID 157 (Q): CB 28.500 28.500 28.010 0.490 RESID 157 (Q): H 7.428 7.428 7.844 -0.416 RESID 158 (L): N 119.948 119.948 119.999 -0.051 RESID 158 (L): HA 4.010 4.010 3.864 0.146 RESID 158 (L): C 178.184 178.184 179.008 -0.824 RESID 158 (L): CA 57.949 57.949 57.990 -0.041 RESID 158 (L): CB 42.155 42.155 41.438 0.717 RESID 158 (L): H 8.605 8.605 8.672 -0.067 RESID 159 (E): N 121.338 121.338 119.519 1.819 RESID 159 (E): HA 3.649 3.649 3.873 -0.224 RESID 159 (E): C 178.262 178.262 179.029 -0.767 RESID 159 (E): CA 60.368 60.368 59.744 0.624 RESID 159 (E): CB 29.903 29.903 29.257 0.646 RESID 159 (E): H 8.958 8.958 8.154 0.804 RESID 160 (D): N 118.294 118.294 120.225 -1.931 RESID 160 (D): HA 4.345 4.345 4.432 -0.087 RESID 160 (D): C 179.444 179.444 178.479 0.965 RESID 160 (D): CA 57.459 57.459 56.967 0.492 RESID 160 (D): CB 40.550 40.550 40.919 -0.369 RESID 160 (D): H 8.141 8.141 7.938 0.203 RESID 161 (L): N 122.359 122.359 120.812 1.547 RESID 161 (L): HA 4.121 4.121 3.996 0.125 RESID 161 (L): C 180.241 180.241 179.048 1.193 RESID 161 (L): CA 58.595 58.595 57.922 0.673 RESID 161 (L): CB 42.630 42.630 42.200 0.430 RESID 161 (L): H 8.103 8.103 8.297 -0.194 RESID 162 (V): N 120.495 120.495 117.525 2.970 RESID 162 (V): HA 3.450 3.450 3.672 -0.222 RESID 162 (V): C 178.671 178.671 177.009 1.662 RESID 162 (V): CA 67.731 67.731 65.129 2.602 RESID 162 (V): CB 31.807 31.807 31.840 -0.033 RESID 162 (V): H 8.832 8.832 8.278 0.554 RESID 163 (R): N 119.183 119.183 120.769 -1.586 RESID 163 (R): HA 4.525 4.525 4.247 0.278 RESID 163 (R): C 166.849 166.849 178.992 -12.143 RESID 163 (R): CA 59.766 59.766 59.571 0.195 RESID 163 (R): CB 30.068 30.068 29.875 0.193 RESID 163 (R): H 8.540 8.540 8.089 0.451 RESID 164 (S): N 118.241 118.241 115.125 3.116 RESID 164 (S): HA 4.327 4.327 4.280 0.047 RESID 164 (S): C 175.629 175.629 176.611 -0.982 RESID 164 (S): CA 61.533 61.533 60.979 0.554 RESID 164 (S): CB 62.569 62.569 62.928 -0.359 RESID 164 (S): H 8.370 8.370 8.339 0.031 RESID 165 (L): N 121.488 121.488 118.541 2.947 RESID 165 (L): HA 4.292 4.292 4.206 0.086 RESID 165 (L): C 176.511 176.511 177.524 -1.013 RESID 165 (L): CA 54.762 54.762 55.757 -0.995 RESID 165 (L): CB 43.578 43.578 42.539 1.039 RESID 165 (L): H 7.284 7.284 7.270 0.014 RESID 166 (G): N 106.004 106.004 104.830 1.174 RESID 166 (G): C 173.663 173.663 174.066 -0.403 RESID 166 (G): CA 44.759 44.759 44.955 -0.196 RESID 166 (G): H 7.894 7.894 8.037 -0.143 RESID 167 (H): N 119.094 119.094 118.970 0.124 RESID 167 (H): HA 5.035 5.035 4.783 0.252 RESID 167 (H): C 174.072 174.072 173.823 0.249 RESID 167 (H): CA 55.259 55.259 56.355 -1.096 RESID 167 (H): CB 32.622 32.622 31.690 0.932 RESID 167 (H): H 7.023 7.023 7.962 -0.939 RESID 168 (D): N 118.751 118.751 118.954 -0.203 RESID 168 (D): HA 5.031 5.031 4.943 0.088 RESID 168 (D): C 175.156 175.156 175.117 0.039 RESID 168 (D): CA 52.554 52.554 52.359 0.195 RESID 168 (D): CB 44.032 44.032 44.622 -0.590 RESID 168 (D): H 8.507 8.507 8.210 0.297 RESID 169 (I): N 120.694 120.694 120.591 0.103 RESID 169 (I): HA 4.634 4.634 4.656 -0.022 RESID 169 (I): C 176.435 176.435 175.917 0.518 RESID 169 (I): CA 58.223 58.223 59.544 -1.321 RESID 169 (I): CB 37.254 37.254 36.699 0.555 RESID 169 (I): H 8.907 8.907 8.489 0.417 RESID 170 (A): N 131.903 131.903 129.238 2.665 RESID 170 (A): HA 4.232 4.232 4.661 -0.429 RESID 170 (A): C 177.231 177.231 177.092 0.139 RESID 170 (A): CA 52.666 52.666 52.634 0.032 RESID 170 (A): CB 19.713 19.713 20.577 -0.864 RESID 170 (A): H 9.123 9.123 8.807 0.316 RESID 171 (G): N 102.879 102.879 103.533 -0.654 RESID 171 (G): C 170.564 170.564 171.540 -0.976 RESID 171 (G): CA 44.739 44.739 45.264 -0.526 RESID 171 (G): H 7.147 7.147 7.404 -0.257 RESID 172 (T): N 112.386 112.386 112.393 -0.007 RESID 172 (T): HA 5.365 5.365 5.249 0.116 RESID 172 (T): C 173.404 173.404 173.488 -0.084 RESID 172 (T): CA 59.777 59.777 60.089 -0.312 RESID 172 (T): CB 70.548 70.548 71.468 -0.920 RESID 172 (T): H 8.192 8.192 8.280 -0.088 RESID 173 (A): N 124.898 124.898 126.320 -1.422 RESID 173 (A): HA 4.742 4.742 5.032 -0.290 RESID 173 (A): C 174.821 174.821 175.352 -0.531 RESID 173 (A): CA 50.742 50.742 51.129 -0.387 RESID 173 (A): CB 22.414 22.414 22.210 0.204 RESID 173 (A): H 8.978 8.978 8.903 0.075 RESID 174 (A): N 120.742 120.742 122.109 -1.367 RESID 174 (A): HA 4.311 4.311 4.533 -0.222 RESID 174 (A): C 175.031 175.031 176.074 -1.043 RESID 174 (A): CA 51.389 51.389 52.679 -1.290 RESID 174 (A): CB 21.526 21.526 19.214 2.312 RESID 174 (A): H 8.696 8.696 8.891 -0.195 RESID 175 (T): N 103.075 103.075 107.915 -4.840 RESID 175 (T): HA 4.440 4.440 4.727 -0.287 RESID 175 (T): C 173.587 173.587 174.448 -0.861 RESID 175 (T): CA 59.317 59.317 59.968 -0.651 RESID 175 (T): CB 73.424 73.424 71.677 1.747 RESID 175 (T): H 7.169 7.169 7.432 -0.263 RESID 176 (R): N 124.671 124.671 121.780 2.891 RESID 176 (R): HA 3.797 3.797 4.079 -0.282 RESID 176 (R): C 177.830 177.830 177.710 0.120 RESID 176 (R): CA 59.852 59.852 60.340 -0.488 RESID 176 (R): CB 31.614 31.614 30.459 1.155 RESID 176 (R): H 8.790 8.790 8.322 0.468 RESID 177 (T): N 116.553 116.553 116.354 0.199 RESID 177 (T): HA 3.931 3.931 3.914 0.017 RESID 177 (T): C 176.711 176.711 176.869 -0.158 RESID 177 (T): CA 66.718 66.718 66.494 0.224 RESID 177 (T): CB 68.840 68.840 68.237 0.603 RESID 177 (T): H 8.855 8.855 8.312 0.543 RESID 178 (Q): N 119.534 119.534 121.056 -1.522 RESID 178 (Q): HA 4.184 4.184 4.285 -0.101 RESID 178 (Q): C 179.349 179.349 178.462 0.887 RESID 178 (Q): CA 58.844 58.844 58.928 -0.084 RESID 178 (Q): CB 28.925 28.925 28.658 0.267 RESID 178 (Q): H 7.977 7.977 8.032 -0.055 RESID 179 (A): N 124.380 124.380 122.507 1.873 RESID 179 (A): HA 3.844 3.844 3.988 -0.144 RESID 179 (A): C 177.875 177.875 179.742 -1.867 RESID 179 (A): CA 55.636 55.636 55.251 0.385 RESID 179 (A): CB 17.738 17.738 18.015 -0.276 RESID 179 (A): H 8.059 8.059 7.624 0.435 RESID 180 (Q): N 117.680 117.680 118.139 -0.459 RESID 180 (Q): HA 3.967 3.967 3.898 0.069 RESID 180 (Q): C 179.868 179.868 178.975 0.893 RESID 180 (Q): CA 58.799 58.799 59.199 -0.400 RESID 180 (Q): CB 27.969 27.969 28.723 -0.754 RESID 180 (Q): H 7.906 7.906 8.139 -0.233 RESID 181 (E): N 119.073 119.073 120.019 -0.946 RESID 181 (E): HA 4.017 4.017 4.014 0.003 RESID 181 (E): C 179.128 179.128 178.911 0.217 RESID 181 (E): CA 58.951 58.951 59.032 -0.081 RESID 181 (E): CB 29.706 29.706 29.423 0.283 RESID 181 (E): H 8.000 8.000 8.150 -0.150 RESID 182 (A): N 121.523 121.523 122.840 -1.317 RESID 182 (A): HA 4.178 4.178 4.030 0.147 RESID 182 (A): C 181.080 181.080 179.593 1.487 RESID 182 (A): CA 55.304 55.304 55.552 -0.248 RESID 182 (A): CB 18.519 18.519 18.569 -0.050 RESID 182 (A): H 8.129 8.129 8.288 -0.159 RESID 183 (V): N 115.121 115.121 114.984 0.137 RESID 183 (V): HA 4.338 4.338 4.562 -0.224 RESID 183 (V): C 176.212 176.212 177.399 -1.187 RESID 183 (V): CA 63.837 63.837 64.088 -0.251 RESID 183 (V): CB 31.623 31.623 30.980 0.643 RESID 183 (V): H 7.878 7.878 7.960 -0.082 RESID 184 (A): N 120.894 120.894 122.031 -1.137 RESID 184 (A): HA 4.192 4.192 4.158 0.034 RESID 184 (A): C 179.232 179.232 179.024 0.208 RESID 184 (A): CA 53.883 53.883 54.150 -0.267 RESID 184 (A): CB 18.519 18.519 18.905 -0.386 RESID 184 (A): H 7.390 7.390 8.021 -0.631 RESID 185 (K): N 116.551 116.551 117.220 -0.669 RESID 185 (K): HA 4.228 4.228 4.314 -0.086 RESID 185 (K): C 176.737 176.737 176.977 -0.240 RESID 185 (K): CA 57.988 57.988 57.670 0.318 RESID 185 (K): CB 33.779 33.779 33.731 0.048 RESID 185 (K): H 7.263 7.263 7.751 -0.488 RESID 186 (E): N 119.167 119.167 119.382 -0.215 RESID 186 (E): HA 4.298 4.298 4.447 -0.149 RESID 186 (E): C 173.007 173.007 174.442 -1.435 RESID 186 (E): CA 55.551 55.551 55.360 0.191 RESID 186 (E): CB 32.828 32.828 32.923 -0.095 RESID 186 (E): H 7.798 7.798 8.452 -0.654 RESID 187 (K): N 126.758 126.758 126.541 0.217 RESID 187 (K): HA 4.107 4.107 4.383 -0.276 RESID 187 (K): CA 54.033 54.033 53.553 0.480 RESID 187 (K): CB 32.495 32.495 32.259 0.236 RESID 187 (K): H 8.374 8.374 8.520 -0.146 RESID 188 (P): HA 4.513 4.513 4.653 -0.140 RESID 188 (P): C 175.011 175.011 176.658 -1.647 RESID 188 (P): CA 62.047 62.047 62.243 -0.196 RESID 188 (P): CB 32.894 32.894 32.801 0.093 RESID 189 (G): N 106.410 106.410 108.684 -2.274 RESID 189 (G): C 172.966 172.966 173.434 -0.468 RESID 189 (G): CA 44.584 44.584 45.019 -0.435 RESID 189 (G): H 8.805 8.805 8.894 -0.089 RESID 190 (L): N 117.555 117.555 119.651 -2.096 RESID 190 (L): HA 4.451 4.451 4.940 -0.489 RESID 190 (L): C 173.638 173.638 174.048 -0.410 RESID 190 (L): CA 54.929 54.929 54.822 0.107 RESID 190 (L): CB 44.702 44.702 45.736 -1.034 RESID 190 (L): H 7.198 7.198 7.377 -0.179 RESID 191 (V): N 126.262 126.262 123.708 2.554 RESID 191 (V): HA 4.893 4.893 4.595 0.298 RESID 191 (V): C 173.150 173.150 173.461 -0.311 RESID 191 (V): CA 60.780 60.780 61.173 -0.393 RESID 191 (V): CB 35.013 35.013 34.392 0.621 RESID 191 (V): H 8.219 8.219 8.957 -0.738 RESID 192 (L): N 128.115 128.115 128.684 -0.569 RESID 192 (L): HA 5.109 5.109 5.346 -0.237 RESID 192 (L): C 175.079 175.079 174.446 0.633 RESID 192 (L): CA 53.229 53.229 52.517 0.712 RESID 192 (L): CB 41.659 41.659 45.959 -4.300 RESID 192 (L): H 8.764 8.764 9.068 -0.304 RESID 193 (A): N 125.628 125.628 126.717 -1.089 RESID 193 (A): HA 5.128 5.128 5.261 -0.133 RESID 193 (A): C 174.921 174.921 174.899 0.022 RESID 193 (A): CA 51.887 51.887 51.202 0.686 RESID 193 (A): CB 22.181 22.181 22.430 -0.249 RESID 193 (A): H 8.931 8.931 8.257 0.674 RESID 194 (D): N 124.084 124.084 119.671 4.413 RESID 194 (D): HA 5.387 5.387 5.344 0.043 RESID 194 (D): C 173.671 173.671 177.131 -3.460 RESID 194 (D): CA 52.041 52.041 52.060 -0.020 RESID 194 (D): CB 44.040 44.040 44.266 -0.226 RESID 194 (D): H 8.505 8.505 8.246 0.259 RESID 195 (I): N 117.147 117.147 119.943 -2.796 RESID 195 (I): HA 4.068 4.068 4.272 -0.204 RESID 195 (I): C 176.745 176.745 176.755 -0.010 RESID 195 (I): CA 65.553 65.553 61.781 3.772 RESID 195 (I): CB 39.109 39.109 38.542 0.567 RESID 195 (I): H 9.353 9.353 8.031 1.322 RESID 196 (Q): N 121.376 121.376 121.816 -0.440 RESID 196 (Q): HA 4.553 4.553 4.488 0.065 RESID 196 (Q): C 174.436 174.436 174.674 -0.238 RESID 196 (Q): CA 56.069 56.069 55.609 0.460 RESID 196 (Q): CB 28.371 28.371 29.551 -1.180 RESID 196 (Q): H 8.454 8.454 8.675 -0.221 RESID 197 (L): N 127.637 127.637 125.016 2.621 RESID 197 (L): HA 4.655 4.655 4.676 -0.021 RESID 197 (L): C 180.172 180.172 177.494 2.678 RESID 197 (L): CA 54.928 54.928 53.049 1.879 RESID 197 (L): CB 38.236 38.236 44.157 -5.921 RESID 197 (L): H 7.751 7.751 8.012 -0.261 RESID 198 (A): N 119.033 119.033 124.311 -5.278 RESID 198 (A): HA 4.112 4.112 4.147 -0.035 RESID 198 (A): C 178.275 178.275 177.978 0.297 RESID 198 (A): CA 56.750 56.750 54.456 2.294 RESID 198 (A): CB 20.333 20.333 18.918 1.415 RESID 198 (A): H 7.753 7.753 9.108 -1.355 RESID 199 (D): N 113.794 113.794 117.799 -4.005 RESID 199 (D): HA 4.746 4.746 4.571 0.175 RESID 199 (D): C 177.074 177.074 177.356 -0.282 RESID 199 (D): CA 52.247 52.247 54.162 -1.915 RESID 199 (D): CB 40.258 40.258 41.370 -1.112 RESID 199 (D): H 8.590 8.590 8.173 0.417 RESID 200 (G): N 107.706 107.706 106.559 1.147 RESID 200 (G): C 174.375 174.375 174.089 0.286 RESID 200 (G): CA 45.253 45.253 45.144 0.109 RESID 200 (G): H 7.755 7.755 7.851 -0.096 RESID 201 (S): N 115.397 115.397 115.336 0.061 RESID 201 (S): HA 4.333 4.333 4.584 -0.251 RESID 201 (S): C 172.199 172.199 173.645 -1.446 RESID 201 (S): CA 58.962 58.962 57.264 1.698 RESID 201 (S): CB 64.008 64.008 64.907 -0.899 RESID 201 (S): H 7.837 7.837 7.917 -0.080 RESID 202 (S): N 111.618 111.618 116.781 -5.163 RESID 202 (S): HA 5.530 5.530 5.165 0.365 RESID 202 (S): C 177.991 177.991 176.211 1.780 RESID 202 (S): CA 54.380 54.380 57.607 -3.227 RESID 202 (S): CB 64.986 64.986 64.893 0.093 RESID 202 (S): H 8.845 8.845 8.470 0.375 RESID 203 (G): N 118.568 118.568 113.373 5.195 RESID 203 (G): C 176.129 176.129 175.548 0.581 RESID 203 (G): CA 46.211 46.211 46.920 -0.709 RESID 203 (G): H 11.030 11.030 9.103 1.927 RESID 204 (I): N 119.896 119.896 121.576 -1.680 RESID 204 (I): HA 3.749 3.749 3.914 -0.165 RESID 204 (I): C 177.985 177.985 177.263 0.722 RESID 204 (I): CA 66.116 66.116 65.490 0.625 RESID 204 (I): CB 38.216 38.216 37.603 0.613 RESID 204 (I): H 8.056 8.056 7.987 0.069 RESID 205 (D): N 119.187 119.187 120.065 -0.878 RESID 205 (D): HA 4.386 4.386 4.572 -0.186 RESID 205 (D): C 177.677 177.677 178.487 -0.810 RESID 205 (D): CA 57.136 57.136 58.173 -1.037 RESID 205 (D): CB 39.672 39.672 40.169 -0.497 RESID 205 (D): H 6.743 6.743 7.996 -1.253 RESID 206 (A): N 119.203 119.203 123.011 -3.808 RESID 206 (A): HA 4.390 4.390 4.035 0.355 RESID 206 (A): C 179.159 179.159 179.286 -0.127 RESID 206 (A): CA 54.400 54.400 55.247 -0.847 RESID 206 (A): CB 18.530 18.530 18.553 -0.023 RESID 206 (A): H 8.046 8.046 7.617 0.429 RESID 207 (V): N 117.439 117.439 118.754 -1.315 RESID 207 (V): HA 3.448 3.448 3.561 -0.113 RESID 207 (V): C 177.561 177.561 178.456 -0.895 RESID 207 (V): CA 67.581 67.581 66.407 1.174 RESID 207 (V): CB 31.701 31.701 30.872 0.829 RESID 207 (V): H 8.143 8.143 8.313 -0.170 RESID 208 (E): N 121.267 121.267 119.447 1.820 RESID 208 (E): HA 3.960 3.960 3.917 0.043 RESID 208 (E): C 180.253 180.253 178.661 1.592 RESID 208 (E): CA 60.142 60.142 59.665 0.477 RESID 208 (E): CB 28.984 28.984 29.192 -0.208 RESID 208 (E): H 8.269 8.269 8.610 -0.341 RESID 209 (D): N 120.452 120.452 119.989 0.463 RESID 209 (D): HA 4.225 4.225 4.393 -0.168 RESID 209 (D): C 179.720 179.720 178.859 0.861 RESID 209 (D): CA 57.255 57.255 57.131 0.124 RESID 209 (D): CB 40.434 40.434 40.872 -0.438 RESID 209 (D): H 8.406 8.406 7.856 0.550 RESID 210 (I): N 122.144 122.144 120.912 1.232 RESID 210 (I): HA 3.484 3.484 3.570 -0.086 RESID 210 (I): C 177.600 177.600 177.560 0.040 RESID 210 (I): CA 66.071 66.071 64.706 1.365 RESID 210 (I): CB 38.759 38.759 38.183 0.576 RESID 210 (I): H 7.691 7.691 7.551 0.140 RESID 211 (L): N 119.458 119.458 117.236 2.222 RESID 211 (L): HA 4.912 4.912 4.539 0.373 RESID 211 (L): C 174.437 174.437 178.636 -4.199 RESID 211 (L): CA 56.148 56.148 56.271 -0.123 RESID 211 (L): CB 41.300 41.300 41.663 -0.362 RESID 211 (L): H 8.921 8.921 8.335 0.586 RESID 212 (G): N 104.269 104.269 104.377 -0.108 RESID 212 (G): C 174.184 174.184 174.417 -0.233 RESID 212 (G): CA 45.883 45.883 45.571 0.312 RESID 212 (G): H 7.728 7.728 7.488 0.240 RESID 213 (Q): N 118.283 118.283 119.217 -0.934 RESID 213 (Q): HA 4.262 4.262 4.346 -0.084 RESID 213 (Q): C 175.443 175.443 176.286 -0.843 RESID 213 (Q): CA 56.735 56.735 56.376 0.359 RESID 213 (Q): CB 31.736 31.736 30.627 1.109 RESID 213 (Q): H 7.829 7.829 7.645 0.184 RESID 214 (F): N 117.348 117.348 118.034 -0.686 RESID 214 (F): HA 4.784 4.784 4.846 -0.062 RESID 214 (F): C 172.379 172.379 173.870 -1.491 RESID 214 (F): CA 55.637 55.637 55.348 0.289 RESID 214 (F): CB 41.110 41.110 40.925 0.185 RESID 214 (F): H 8.333 8.333 7.962 0.371 RESID 215 (D): N 118.416 118.416 120.251 -1.835 RESID 215 (D): HA 4.744 4.744 4.890 -0.146 RESID 215 (D): C 175.595 175.595 174.983 0.612 RESID 215 (D): CA 54.144 54.144 53.189 0.955 RESID 215 (D): CB 41.347 41.347 40.261 1.085 RESID 215 (D): H 8.277 8.277 8.680 -0.403 RESID 216 (V): N 121.240 121.240 122.194 -0.954 RESID 216 (V): HA 4.724 4.724 4.443 0.281 RESID 216 (V): CA 57.710 57.710 59.136 -1.426 RESID 216 (V): CB 34.908 34.908 34.411 0.497 RESID 216 (V): H 6.952 6.952 7.881 -0.929 RESID 217 (P): HA 4.573 4.573 4.529 0.044 RESID 217 (P): C 175.090 175.090 175.127 -0.037 RESID 217 (P): CA 62.826 62.826 62.812 0.014 RESID 217 (P): CB 31.918 31.918 32.241 -0.323 RESID 218 (V): N 120.582 120.582 121.497 -0.915 RESID 218 (V): HA 4.817 4.817 4.930 -0.113 RESID 218 (V): C 174.878 174.878 175.660 -0.782 RESID 218 (V): CA 59.860 59.860 60.812 -0.952 RESID 218 (V): CB 35.950 35.950 35.810 0.140 RESID 218 (V): H 8.107 8.107 8.195 -0.088 RESID 219 (I): N 125.822 125.822 124.813 1.009 RESID 219 (I): HA 4.440 4.440 4.599 -0.159 RESID 219 (I): C 175.690 175.690 174.379 1.311 RESID 219 (I): CA 59.507 59.507 60.228 -0.721 RESID 219 (I): CB 40.480 40.480 40.781 -0.301 RESID 219 (I): H 8.845 8.845 8.998 -0.153 RESID 220 (F): N 126.126 126.126 126.802 -0.676 RESID 220 (F): HA 5.320 5.320 5.083 0.237 RESID 220 (F): C 175.260 175.260 175.164 0.096 RESID 220 (F): CA 58.438 58.438 56.389 2.049 RESID 220 (F): CB 41.983 41.983 39.165 2.818 RESID 220 (F): H 8.103 8.103 9.375 -1.272 RESID 221 (I): N 124.840 124.840 125.892 -1.052 RESID 221 (I): HA 5.361 5.361 4.986 0.375 RESID 221 (I): C 175.464 175.464 175.709 -0.245 RESID 221 (I): CA 60.751 60.751 60.749 0.002 RESID 221 (I): CB 37.966 37.966 38.001 -0.035 RESID 221 (I): H 8.420 8.420 8.240 0.180 RESID 222 (T): N 115.843 115.843 121.111 -5.268 RESID 222 (T): HA 5.722 5.722 5.282 0.440 RESID 222 (T): C 172.587 172.587 172.877 -0.290 RESID 222 (T): CA 58.885 58.885 60.244 -1.359 RESID 222 (T): CB 69.908 69.908 72.435 -2.527 RESID 222 (T): H 8.005 8.005 9.042 -1.037 RESID 223 (A): N 131.836 131.836 125.214 6.622 RESID 223 (A): HA 4.498 4.498 4.572 -0.074 RESID 223 (A): C 176.059 176.059 176.255 -0.196 RESID 223 (A): CA 52.033 52.033 51.372 0.661 RESID 223 (A): CB 19.680 19.680 19.391 0.289 RESID 223 (A): H 9.495 9.495 8.639 0.856 RESID 224 (Y): N 119.898 119.898 118.655 1.243 RESID 224 (Y): HA 5.250 5.250 4.862 0.388 RESID 224 (Y): CA 55.300 55.300 55.087 0.213 RESID 224 (Y): CB 38.830 38.830 38.015 0.815 RESID 224 (Y): H 9.707 9.707 7.433 2.274 RESID 225 (P): HA 3.880 3.880 4.214 -0.334 RESID 225 (P): C 177.772 177.772 178.396 -0.624 RESID 225 (P): CA 65.160 65.160 65.164 -0.004 RESID 225 (P): CB 32.014 32.014 31.858 0.157 RESID 226 (E): N 119.771 119.771 118.843 0.928 RESID 226 (E): HA 4.102 4.102 4.053 0.049 RESID 226 (E): C 178.637 178.637 178.484 0.153 RESID 226 (E): CA 59.149 59.149 59.194 -0.045 RESID 226 (E): CB 27.440 27.440 28.413 -0.973 RESID 226 (E): H 10.146 10.146 8.903 1.243 RESID 227 (R): N 119.678 119.678 119.578 0.100 RESID 227 (R): HA 4.096 4.096 4.185 -0.089 RESID 227 (R): C 176.804 176.804 177.617 -0.813 RESID 227 (R): CA 58.118 58.118 57.906 0.212 RESID 227 (R): CB 30.062 30.062 29.448 0.614 RESID 227 (R): H 7.952 7.952 7.668 0.284 RESID 228 (L): N 116.682 116.682 118.857 -2.175 RESID 228 (L): HA 4.133 4.133 4.138 -0.005 RESID 228 (L): C 177.198 177.198 176.496 0.702 RESID 228 (L): CA 55.209 55.209 55.738 -0.529 RESID 228 (L): CB 43.142 43.142 42.439 0.703 RESID 228 (L): H 7.633 7.633 7.388 0.245 RESID 229 (L): N 120.432 120.432 117.009 3.423 RESID 229 (L): HA 4.552 4.552 4.468 0.084 RESID 229 (L): C 176.861 176.861 176.357 0.504 RESID 229 (L): CA 54.065 54.065 54.386 -0.321 RESID 229 (L): CB 41.061 41.061 41.433 -0.372 RESID 229 (L): H 7.299 7.299 7.300 -0.001 RESID 230 (T): N 111.061 111.061 113.260 -2.199 RESID 230 (T): HA 4.320 4.320 4.397 -0.077 RESID 230 (T): C 175.564 175.564 173.505 2.059 RESID 230 (T): CA 61.865 61.865 61.553 0.312 RESID 230 (T): CB 69.888 69.888 69.830 0.058 RESID 230 (T): H 7.474 7.474 7.439 0.035 RESID 231 (G): N 110.256 110.256 111.081 -0.825 RESID 231 (G): C 174.123 174.123 173.409 0.714 RESID 231 (G): CA 45.731 45.731 44.833 0.898 RESID 231 (G): H 8.595 8.595 8.387 0.208 RESID 232 (D): N 118.907 118.907 118.367 0.540 RESID 232 (D): HA 4.557 4.557 4.341 0.216 RESID 232 (D): C 175.125 175.125 174.822 0.303 RESID 232 (D): CA 54.330 54.330 55.013 -0.683 RESID 232 (D): CB 40.764 40.764 40.536 0.228 RESID 232 (D): H 8.237 8.237 8.629 -0.392 RESID 233 (R): N 118.957 118.957 119.272 -0.315 RESID 233 (R): HA 4.665 4.665 4.633 0.032 RESID 233 (R): CA 53.839 53.839 53.791 0.048 RESID 233 (R): CB 30.931 30.931 31.084 -0.152 RESID 233 (R): H 7.531 7.531 8.041 -0.510 RESID 234 (P): HA 4.390 4.390 4.499 -0.109 RESID 234 (P): C 176.481 176.481 175.667 0.814 RESID 234 (P): CA 62.730 62.730 62.565 0.165 RESID 234 (P): CB 32.092 32.092 32.175 -0.083 RESID 235 (E): N 123.188 123.188 121.198 1.990 RESID 235 (E): HA 4.220 4.220 4.515 -0.295 RESID 235 (E): CA 55.405 55.405 53.641 1.764 RESID 235 (E): CB 28.910 28.910 30.474 -1.564 RESID 235 (E): H 8.640 8.640 8.396 0.244 RESID 236 (P): HA 4.573 4.573 4.403 0.170 RESID 236 (P): C 176.313 176.313 176.283 0.030 RESID 236 (P): CA 62.515 62.515 62.788 -0.273 RESID 236 (P): CB 31.870 31.870 32.350 -0.480 RESID 237 (T): N 118.410 118.410 116.096 2.314 RESID 237 (T): HA 3.808 3.808 4.076 -0.268 RESID 237 (T): C 174.155 174.155 174.080 0.075 RESID 237 (T): CA 65.241 65.241 64.038 1.203 RESID 237 (T): CB 69.379 69.379 69.100 0.279 RESID 237 (T): H 8.094 8.094 8.563 -0.469 RESID 238 (Y): N 118.020 118.020 120.422 -2.402 RESID 238 (Y): HA 4.978 4.978 4.758 0.220 RESID 238 (Y): C 173.745 173.745 173.510 0.235 RESID 238 (Y): CA 56.602 56.602 56.412 0.190 RESID 238 (Y): CB 41.128 41.128 39.074 2.054 RESID 238 (Y): H 8.397 8.397 8.112 0.285 RESID 239 (L): N 127.038 127.038 126.278 0.760 RESID 239 (L): HA 5.220 5.220 5.488 -0.268 RESID 239 (L): C 174.452 174.452 175.243 -0.791 RESID 239 (L): CA 54.395 54.395 53.812 0.583 RESID 239 (L): CB 45.258 45.258 44.743 0.515 RESID 239 (L): H 8.665 8.665 8.634 0.031 RESID 240 (V): N 129.938 129.938 127.191 2.747 RESID 240 (V): HA 4.335 4.335 4.513 -0.178 RESID 240 (V): C 174.425 174.425 174.920 -0.495 RESID 240 (V): CA 61.176 61.176 60.886 0.290 RESID 240 (V): CB 34.295 34.295 35.935 -1.640 RESID 240 (V): H 9.692 9.692 9.260 0.432 RESID 241 (T): N 116.880 116.880 117.357 -0.477 RESID 241 (T): HA 5.040 5.040 5.498 -0.458 RESID 241 (T): C 175.085 175.085 174.498 0.587 RESID 241 (T): CA 60.680 60.680 59.395 1.285 RESID 241 (T): CB 69.481 69.481 70.716 -1.235 RESID 241 (T): H 8.116 8.116 8.336 -0.220 RESID 242 (K): N 120.868 120.868 123.705 -2.837 RESID 242 (K): HA 4.419 4.419 4.760 -0.341 RESID 242 (K): CA 53.910 53.910 54.104 -0.194 RESID 242 (K): CB 34.800 34.800 32.201 2.599 RESID 242 (K): H 7.388 7.388 8.112 -0.724 RESID 243 (P): HA 4.435 4.435 4.334 0.101 RESID 243 (P): C 175.886 175.886 175.571 0.315 RESID 243 (P): CA 62.162 62.162 62.414 -0.252 RESID 243 (P): CB 34.322 34.322 32.175 2.147 RESID 244 (F): N 118.983 118.983 119.512 -0.529 RESID 244 (F): HA 5.286 5.286 4.966 0.320 RESID 244 (F): C 175.356 175.356 175.528 -0.172 RESID 244 (F): CA 54.426 54.426 55.996 -1.570 RESID 244 (F): CB 41.931 41.931 40.402 1.529 RESID 244 (F): H 7.917 7.917 7.344 0.573 RESID 245 (Q): N 119.327 119.327 121.157 -1.830 RESID 245 (Q): HA 4.720 4.720 4.530 0.190 RESID 245 (Q): C 177.795 177.795 176.612 1.183 RESID 245 (Q): CA 53.735 53.735 54.989 -1.254 RESID 245 (Q): CB 30.130 30.130 30.179 -0.049 RESID 245 (Q): H 8.875 8.875 8.605 0.270 RESID 246 (E): N 125.553 125.553 125.746 -0.193 RESID 246 (E): HA 3.825 3.825 4.072 -0.247 RESID 246 (E): C 178.576 178.576 178.813 -0.237 RESID 246 (E): CA 61.236 61.236 60.271 0.965 RESID 246 (E): CB 29.500 29.500 29.358 0.142 RESID 246 (E): H 9.501 9.501 9.256 0.245 RESID 247 (S): N 113.406 113.406 113.700 -0.294 RESID 247 (S): HA 4.050 4.050 4.241 -0.191 RESID 247 (S): C 176.709 176.709 176.553 0.156 RESID 247 (S): CA 61.710 61.710 61.565 0.145 RESID 247 (S): CB 61.442 61.442 62.437 -0.995 RESID 247 (S): H 8.873 8.873 8.463 0.410 RESID 248 (T): N 119.319 119.319 120.134 -0.815 RESID 248 (T): HA 4.090 4.090 4.059 0.031 RESID 248 (T): C 177.370 177.370 176.710 0.660 RESID 248 (T): CA 65.590 65.590 66.340 -0.750 RESID 248 (T): CB 68.582 68.582 68.632 -0.050 RESID 248 (T): H 7.352 7.352 7.992 -0.640 RESID 249 (V): N 123.167 123.167 122.196 0.971 RESID 249 (V): HA 3.266 3.266 3.558 -0.292 RESID 249 (V): C 176.866 176.866 177.310 -0.444 RESID 249 (V): CA 67.641 67.641 67.031 0.609 RESID 249 (V): CB 31.290 31.290 31.004 0.286 RESID 249 (V): H 7.469 7.469 8.262 -0.793 RESID 250 (R): N 118.374 118.374 119.011 -0.637 RESID 250 (R): HA 3.759 3.759 3.846 -0.087 RESID 250 (R): C 178.607 178.607 179.015 -0.408 RESID 250 (R): CA 61.175 61.175 60.215 0.960 RESID 250 (R): CB 30.753 30.753 29.922 0.831 RESID 250 (R): H 8.446 8.446 8.402 0.044 RESID 251 (T): N 114.355 114.355 115.887 -1.532 RESID 251 (T): HA 3.950 3.950 3.995 -0.045 RESID 251 (T): C 176.339 176.339 176.733 -0.394 RESID 251 (T): CA 66.234 66.234 67.040 -0.806 RESID 251 (T): CB 68.930 68.930 68.474 0.456 RESID 251 (T): H 8.340 8.340 8.439 -0.099 RESID 252 (T): N 119.251 119.251 118.834 0.417 RESID 252 (T): HA 3.940 3.940 3.990 -0.050 RESID 252 (T): C 175.333 175.333 176.428 -1.095 RESID 252 (T): CA 67.744 67.744 66.755 0.989 RESID 252 (T): CB 67.891 67.891 68.528 -0.637 RESID 252 (T): H 7.935 7.935 7.979 -0.044 RESID 253 (I): N 121.428 121.428 121.729 -0.301 RESID 253 (I): HA 3.211 3.211 3.526 -0.315 RESID 253 (I): C 176.478 176.478 177.621 -1.143 RESID 253 (I): CA 66.695 66.695 65.233 1.462 RESID 253 (I): CB 37.696 37.696 37.443 0.253 RESID 253 (I): H 8.262 8.262 8.500 -0.238 RESID 254 (S): N 112.268 112.268 113.515 -1.247 RESID 254 (S): HA 4.004 4.004 4.189 -0.185 RESID 254 (S): C 176.881 176.881 176.354 0.527 RESID 254 (S): CA 62.729 62.729 61.692 1.037 RESID 254 (S): CB 62.224 62.224 62.869 -0.645 RESID 254 (S): H 7.541 7.541 7.743 -0.202 RESID 255 (Q): N 120.823 120.823 119.565 1.258 RESID 255 (Q): HA 4.032 4.032 4.291 -0.259 RESID 255 (Q): C 177.840 177.840 178.025 -0.185 RESID 255 (Q): CA 58.907 58.907 58.108 0.798 RESID 255 (Q): CB 28.839 28.839 28.852 -0.013 RESID 255 (Q): H 8.006 8.006 7.226 0.780 RESID 256 (A): N 121.072 121.072 123.221 -2.149 RESID 256 (A): HA 3.977 3.977 3.940 0.037 RESID 256 (A): C 179.612 179.612 179.113 0.499 RESID 256 (A): CA 54.335 54.335 54.783 -0.448 RESID 256 (A): CB 18.375 18.375 18.177 0.198 RESID 256 (A): H 8.134 8.134 7.921 0.213 RESID 257 (L): N 113.604 113.604 114.725 -1.121 RESID 257 (L): HA 4.238 4.238 4.497 -0.259 RESID 257 (L): C 177.969 177.969 178.210 -0.241 RESID 257 (L): CA 55.244 55.244 55.346 -0.102 RESID 257 (L): CB 41.765 41.765 40.955 0.810 RESID 257 (L): H 7.543 7.543 7.845 -0.302 RESID 258 (F): N 120.976 120.976 120.715 0.261 RESID 258 (F): HA 4.353 4.353 4.160 0.193 RESID 258 (F): C 176.674 176.674 176.760 -0.086 RESID 258 (F): CA 59.971 59.971 61.172 -1.201 RESID 258 (F): CB 39.406 39.406 39.486 -0.080 RESID 258 (F): H 7.811 7.811 7.514 0.297 RESID 259 (F): N 118.973 118.973 117.481 1.492 RESID 259 (F): HA 4.447 4.447 4.465 -0.018 RESID 259 (F): C 175.922 175.922 175.979 -0.057 RESID 259 (F): CA 58.741 58.741 59.395 -0.654 RESID 259 (F): CB 39.051 39.051 39.253 -0.202 RESID 259 (F): H 8.063 8.063 8.190 -0.127 RESID 260 (Q): N 120.280 120.280 115.244 5.036 RESID 260 (Q): HA 4.200 4.200 4.095 0.105 RESID 260 (Q): C 175.597 175.597 174.973 0.624 RESID 260 (Q): CA 56.408 56.408 57.115 -0.708 RESID 260 (Q): CB 29.460 29.460 26.109 3.351 RESID 260 (Q): H 7.779 7.779 8.300 -0.521 RESID 261 (N): N 118.743 118.743 114.139 4.604 RESID 261 (N): HA 4.710 4.710 4.949 -0.239 RESID 261 (N): C 174.821 174.821 173.664 1.157 RESID 261 (N): CA 53.285 53.285 52.958 0.327 RESID 261 (N): CB 39.375 39.375 40.907 -1.532 RESID 261 (N): H 8.145 8.145 7.700 0.445 RESID 262 (S): N 117.080 117.080 115.268 1.812 RESID 262 (S): HA 4.700 4.700 4.900 -0.200 RESID 262 (S): CA 56.504 56.504 59.865 -3.361 RESID 262 (S): CB 63.352 63.352 63.672 -0.320 RESID 262 (S): H 8.115 8.115 8.791 -0.676 RESID 263 (P): HA 4.486 4.486 4.817 -0.331 RESID 263 (P): C 177.114 177.114 175.993 1.121 RESID 263 (P): CA 63.435 63.435 63.434 0.002 RESID 263 (P): CB 32.326 32.326 31.994 0.332 RESID 264 (T): N 113.992 113.992 106.817 7.175 RESID 264 (T): HA 4.308 4.308 3.936 0.372 RESID 264 (T): C 174.137 174.137 173.780 0.357 RESID 264 (T): CA 61.855 61.855 63.182 -1.327 RESID 264 (T): CB 69.866 69.866 67.113 2.753 RESID 264 (T): H 8.133 8.133 8.245 -0.112 RESID 265 (A): N 127.501 127.501 123.047 4.454 RESID 265 (A): HA 4.411 4.411 4.491 -0.080 RESID 265 (A): C 176.579 176.579 176.286 0.293 RESID 265 (A): CA 52.571 52.571 51.635 0.937 RESID 265 (A): CB 19.452 19.452 20.110 -0.658 RESID 265 (A): H 8.221 8.221 7.761 0.460 N HA C CA CB H RESID 140 (M): 1.173 0.290 0.300 0.525 1.791 -0.193 RESID 141 (G): 2.602 ----- 0.111 0.853 ----- -0.105 RESID 142 (S): -5.432 0.234 -0.338 0.360 2.246 -0.356 RESID 143 (T): 0.880 -0.320 -3.525 -0.591 0.580 2.991 RESID 144 (N): -4.697 0.449 0.878 -1.839 -0.023 0.514 RESID 145 (V): 4.008 -0.247 0.690 1.077 -0.511 0.219 RESID 146 (L): 2.625 -0.163 -1.334 0.009 0.309 0.030 RESID 147 (I): -0.759 0.100 -0.341 0.323 1.566 -0.402 RESID 148 (I): -0.179 0.101 0.080 -0.508 0.171 0.367 RESID 149 (E): -1.201 -0.483 -1.147 2.228 -2.257 -0.214 RESID 150 (D): -2.215 0.166 -1.238 -1.212 0.276 0.193 RESID 151 (E): 6.818 0.246 ----- 0.288 -0.352 2.248 RESID 152 (P): ----- 0.055 0.221 -0.131 0.654 ----- RESID 153 (L): 1.687 0.023 2.078 1.148 0.315 0.771 RESID 154 (I): 0.616 -0.021 0.195 -0.886 -1.992 -0.472 RESID 155 (S): -2.377 -0.327 0.143 0.683 -0.874 0.101 RESID 156 (M): 0.111 -0.455 -0.047 0.922 0.617 0.218 RESID 157 (Q): -0.868 0.061 1.572 0.443 0.490 -0.416 RESID 158 (L): -0.051 0.146 -0.824 -0.041 0.717 -0.067 RESID 159 (E): 1.819 -0.224 -0.767 0.624 0.646 0.804 RESID 160 (D): -1.931 -0.087 0.965 0.492 -0.369 0.203 RESID 161 (L): 1.547 0.125 1.193 0.673 0.430 -0.194 RESID 162 (V): 2.970 -0.222 1.662 2.602 -0.033 0.554 RESID 163 (R): -1.586 0.278 -12.143 0.195 0.193 0.451 RESID 164 (S): 3.116 0.047 -0.982 0.554 -0.359 0.031 RESID 165 (L): 2.947 0.086 -1.013 -0.995 1.039 0.014 RESID 166 (G): 1.174 ----- -0.403 -0.196 ----- -0.143 RESID 167 (H): 0.124 0.252 0.249 -1.096 0.932 -0.939 RESID 168 (D): -0.203 0.088 0.039 0.195 -0.590 0.297 RESID 169 (I): 0.103 -0.022 0.518 -1.321 0.555 0.417 RESID 170 (A): 2.665 -0.429 0.139 0.032 -0.864 0.316 RESID 171 (G): -0.654 ----- -0.976 -0.526 ----- -0.257 RESID 172 (T): -0.007 0.116 -0.084 -0.312 -0.920 -0.088 RESID 173 (A): -1.422 -0.290 -0.531 -0.387 0.204 0.075 RESID 174 (A): -1.367 -0.222 -1.043 -1.290 2.312 -0.195 RESID 175 (T): -4.840 -0.287 -0.861 -0.651 1.747 -0.263 RESID 176 (R): 2.891 -0.282 0.120 -0.488 1.155 0.468 RESID 177 (T): 0.199 0.017 -0.158 0.224 0.603 0.543 RESID 178 (Q): -1.522 -0.101 0.887 -0.084 0.267 -0.055 RESID 179 (A): 1.873 -0.144 -1.867 0.385 -0.276 0.435 RESID 180 (Q): -0.459 0.069 0.893 -0.400 -0.754 -0.233 RESID 181 (E): -0.946 0.003 0.217 -0.081 0.283 -0.150 RESID 182 (A): -1.317 0.147 1.487 -0.248 -0.050 -0.159 RESID 183 (V): 0.137 -0.224 -1.187 -0.251 0.643 -0.082 RESID 184 (A): -1.137 0.034 0.208 -0.267 -0.386 -0.631 RESID 185 (K): -0.669 -0.086 -0.240 0.318 0.048 -0.488 RESID 186 (E): -0.215 -0.149 -1.435 0.191 -0.095 -0.654 RESID 187 (K): 0.217 -0.276 ----- 0.480 0.236 -0.146 RESID 188 (P): ----- -0.140 -1.647 -0.196 0.093 ----- RESID 189 (G): -2.274 ----- -0.468 -0.435 ----- -0.089 RESID 190 (L): -2.096 -0.489 -0.410 0.107 -1.034 -0.179 RESID 191 (V): 2.554 0.298 -0.311 -0.393 0.621 -0.738 RESID 192 (L): -0.569 -0.237 0.633 0.712 -4.300 -0.304 RESID 193 (A): -1.089 -0.133 0.022 0.686 -0.249 0.674 RESID 194 (D): 4.413 0.043 -3.460 -0.020 -0.226 0.259 RESID 195 (I): -2.796 -0.204 -0.010 3.772 0.567 1.322 RESID 196 (Q): -0.440 0.065 -0.238 0.460 -1.180 -0.221 RESID 197 (L): 2.621 -0.021 2.678 1.879 -5.921 -0.261 RESID 198 (A): -5.278 -0.035 0.297 2.294 1.415 -1.355 RESID 199 (D): -4.005 0.175 -0.282 -1.915 -1.112 0.417 RESID 200 (G): 1.147 ----- 0.286 0.109 ----- -0.096 RESID 201 (S): 0.061 -0.251 -1.446 1.698 -0.899 -0.080 RESID 202 (S): -5.163 0.365 1.780 -3.227 0.093 0.375 RESID 203 (G): 5.195 ----- 0.581 -0.709 ----- 1.927 RESID 204 (I): -1.680 -0.165 0.722 0.625 0.613 0.069 RESID 205 (D): -0.878 -0.186 -0.810 -1.037 -0.497 -1.253 RESID 206 (A): -3.808 0.355 -0.127 -0.847 -0.023 0.429 RESID 207 (V): -1.315 -0.113 -0.895 1.174 0.829 -0.170 RESID 208 (E): 1.820 0.043 1.592 0.477 -0.208 -0.341 RESID 209 (D): 0.463 -0.168 0.861 0.124 -0.438 0.550 RESID 210 (I): 1.232 -0.086 0.040 1.365 0.576 0.140 RESID 211 (L): 2.222 0.373 -4.199 -0.123 -0.362 0.586 RESID 212 (G): -0.108 ----- -0.233 0.312 ----- 0.240 RESID 213 (Q): -0.934 -0.084 -0.843 0.359 1.109 0.184 RESID 214 (F): -0.686 -0.062 -1.491 0.289 0.185 0.371 RESID 215 (D): -1.835 -0.146 0.612 0.955 1.085 -0.403 RESID 216 (V): -0.954 0.281 ----- -1.426 0.497 -0.929 RESID 217 (P): ----- 0.044 -0.037 0.014 -0.323 ----- RESID 218 (V): -0.915 -0.113 -0.782 -0.952 0.140 -0.088 RESID 219 (I): 1.009 -0.159 1.311 -0.721 -0.301 -0.153 RESID 220 (F): -0.676 0.237 0.096 2.049 2.818 -1.272 RESID 221 (I): -1.052 0.375 -0.245 0.002 -0.035 0.180 RESID 222 (T): -5.268 0.440 -0.290 -1.359 -2.527 -1.037 RESID 223 (A): 6.622 -0.074 -0.196 0.661 0.289 0.856 RESID 224 (Y): 1.243 0.388 ----- 0.213 0.815 2.274 RESID 225 (P): ----- -0.334 -0.624 -0.004 0.157 ----- RESID 226 (E): 0.928 0.049 0.153 -0.045 -0.973 1.243 RESID 227 (R): 0.100 -0.089 -0.813 0.212 0.614 0.284 RESID 228 (L): -2.175 -0.005 0.702 -0.529 0.703 0.245 RESID 229 (L): 3.423 0.084 0.504 -0.321 -0.372 -0.001 RESID 230 (T): -2.199 -0.077 2.059 0.312 0.058 0.035 RESID 231 (G): -0.825 ----- 0.714 0.898 ----- 0.208 RESID 232 (D): 0.540 0.216 0.303 -0.683 0.228 -0.392 RESID 233 (R): -0.315 0.032 ----- 0.048 -0.152 -0.510 RESID 234 (P): ----- -0.109 0.814 0.165 -0.083 ----- RESID 235 (E): 1.990 -0.295 ----- 1.764 -1.564 0.244 RESID 236 (P): ----- 0.170 0.030 -0.273 -0.480 ----- RESID 237 (T): 2.314 -0.268 0.075 1.203 0.279 -0.469 RESID 238 (Y): -2.402 0.220 0.235 0.190 2.054 0.285 RESID 239 (L): 0.760 -0.268 -0.791 0.583 0.515 0.031 RESID 240 (V): 2.747 -0.178 -0.495 0.290 -1.640 0.432 RESID 241 (T): -0.477 -0.458 0.587 1.285 -1.235 -0.220 RESID 242 (K): -2.837 -0.341 ----- -0.194 2.599 -0.724 RESID 243 (P): ----- 0.101 0.315 -0.252 2.147 ----- RESID 244 (F): -0.529 0.320 -0.172 -1.570 1.529 0.573 RESID 245 (Q): -1.830 0.190 1.183 -1.254 -0.049 0.270 RESID 246 (E): -0.193 -0.247 -0.237 0.965 0.142 0.245 RESID 247 (S): -0.294 -0.191 0.156 0.145 -0.995 0.410 RESID 248 (T): -0.815 0.031 0.660 -0.750 -0.050 -0.640 RESID 249 (V): 0.971 -0.292 -0.444 0.609 0.286 -0.793 RESID 250 (R): -0.637 -0.087 -0.408 0.960 0.831 0.044 RESID 251 (T): -1.532 -0.045 -0.394 -0.806 0.456 -0.099 RESID 252 (T): 0.417 -0.050 -1.095 0.989 -0.637 -0.044 RESID 253 (I): -0.301 -0.315 -1.143 1.462 0.253 -0.238 RESID 254 (S): -1.247 -0.185 0.527 1.037 -0.645 -0.202 RESID 255 (Q): 1.258 -0.259 -0.185 0.798 -0.013 0.780 RESID 256 (A): -2.149 0.037 0.499 -0.448 0.198 0.213 RESID 257 (L): -1.121 -0.259 -0.241 -0.102 0.810 -0.302 RESID 258 (F): 0.261 0.193 -0.086 -1.201 -0.080 0.297 RESID 259 (F): 1.492 -0.018 -0.057 -0.654 -0.202 -0.127 RESID 260 (Q): 5.036 0.105 0.624 -0.708 3.351 -0.521 RESID 261 (N): 4.604 -0.239 1.157 0.327 -1.532 0.445 RESID 262 (S): 1.812 -0.200 ----- -3.361 -0.320 -0.676 RESID 263 (P): ----- -0.331 1.121 0.002 0.332 ----- RESID 264 (T): 7.175 0.372 0.357 -1.327 2.753 -0.112 RESID 265 (A): 4.454 -0.080 0.293 0.937 -0.658 0.460 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 118 Average Difference: -0.097 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 135 Average Difference: 0.008 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.509 ppm Count: 119 Average Difference: 0.152 +/- 1.508 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 127 Average Difference: -0.081 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 119 Average Difference: -0.088 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 118 Average Difference: -0.067 +/- 0.644 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.518 -0.146 RESID 139 (A): C 177.850 177.850 177.966 -0.116 RESID 139 (A): CA 52.408 52.408 52.074 0.334 RESID 139 (A): CB 19.579 19.579 19.376 0.203 RESID 140 (M): N 120.049 120.049 122.245 -2.196 RESID 140 (M): HA 4.421 4.421 4.450 -0.029 RESID 140 (M): C 176.756 176.756 175.963 0.793 RESID 140 (M): CA 56.070 56.070 54.851 1.219 RESID 140 (M): CB 32.650 32.650 32.265 0.385 RESID 140 (M): H 8.572 8.572 7.746 0.826 RESID 141 (G): N 111.347 111.347 113.359 -2.012 RESID 141 (G): C 173.854 173.854 172.932 0.922 RESID 141 (G): CA 45.331 45.331 45.274 0.057 RESID 141 (G): H 8.515 8.515 8.446 0.069 RESID 142 (S): N 116.088 116.088 118.320 -2.232 RESID 142 (S): HA 4.741 4.741 4.783 -0.042 RESID 142 (S): C 174.411 174.411 174.377 0.034 RESID 142 (S): CA 58.188 58.188 57.789 0.399 RESID 142 (S): CB 64.751 64.751 63.323 1.428 RESID 142 (S): H 7.980 7.980 8.279 -0.299 RESID 143 (T): N 123.817 123.817 121.158 2.659 RESID 143 (T): HA 4.594 4.594 4.420 0.174 RESID 143 (T): C 171.685 171.685 174.710 -3.025 RESID 143 (T): CA 61.526 61.526 62.547 -1.021 RESID 143 (T): CB 69.918 69.918 69.834 0.084 RESID 143 (T): H 10.544 10.544 7.981 2.563 RESID 144 (N): N 121.522 121.522 125.436 -3.914 RESID 144 (N): HA 5.129 5.129 4.788 0.341 RESID 144 (N): C 174.936 174.936 174.181 0.755 RESID 144 (N): CA 51.150 51.150 52.599 -1.449 RESID 144 (N): CB 38.750 38.750 39.176 -0.426 RESID 144 (N): H 8.838 8.838 8.747 0.091 RESID 145 (V): N 124.198 124.198 119.995 4.203 RESID 145 (V): HA 4.600 4.600 4.887 -0.287 RESID 145 (V): C 175.930 175.930 175.143 0.787 RESID 145 (V): CA 62.186 62.186 60.453 1.733 RESID 145 (V): CB 34.662 34.662 34.654 0.008 RESID 145 (V): H 9.008 9.008 8.796 0.212 RESID 146 (L): N 131.305 131.305 129.805 1.500 RESID 146 (L): HA 4.951 4.951 4.917 0.034 RESID 146 (L): C 173.573 173.573 174.810 -1.237 RESID 146 (L): CA 53.505 53.505 53.605 -0.100 RESID 146 (L): CB 44.500 44.500 43.597 0.903 RESID 146 (L): H 8.785 8.785 8.919 -0.134 RESID 147 (I): N 127.623 127.623 128.778 -1.155 RESID 147 (I): HA 4.497 4.497 4.235 0.262 RESID 147 (I): C 174.228 174.228 174.635 -0.407 RESID 147 (I): CA 61.109 61.109 60.910 0.199 RESID 147 (I): CB 40.243 40.243 37.854 2.389 RESID 147 (I): H 8.198 8.198 9.090 -0.892 RESID 148 (I): N 128.919 128.919 129.398 -0.479 RESID 148 (I): HA 4.957 4.957 4.952 0.005 RESID 148 (I): C 174.672 174.672 174.993 -0.321 RESID 148 (I): CA 59.822 59.822 60.513 -0.691 RESID 148 (I): CB 38.309 38.309 37.929 0.379 RESID 148 (I): H 9.375 9.375 8.981 0.394 RESID 149 (E): N 126.260 126.260 127.550 -1.290 RESID 149 (E): HA 4.196 4.196 4.615 -0.419 RESID 149 (E): C 173.474 173.474 174.863 -1.389 RESID 149 (E): CA 57.720 57.720 55.304 2.416 RESID 149 (E): CB 30.857 30.857 32.862 -2.005 RESID 149 (E): H 8.396 8.396 8.407 -0.011 RESID 150 (D): N 124.627 124.627 125.736 -1.109 RESID 150 (D): HA 4.698 4.698 4.491 0.207 RESID 150 (D): C 175.705 175.705 176.498 -0.793 RESID 150 (D): CA 54.449 54.449 55.745 -1.296 RESID 150 (D): CB 42.112 42.112 41.506 0.606 RESID 150 (D): H 8.983 8.983 8.746 0.237 RESID 151 (E): N 127.248 127.248 120.836 6.412 RESID 151 (E): HA 4.805 4.805 4.756 0.049 RESID 151 (E): CA 54.820 54.820 52.995 1.825 RESID 151 (E): CB 29.553 29.553 30.686 -1.133 RESID 151 (E): H 10.377 10.377 7.975 2.402 RESID 152 (P): HA 4.438 4.438 4.333 0.105 RESID 152 (P): C 178.672 178.672 177.988 0.684 RESID 152 (P): CA 65.091 65.091 65.031 0.060 RESID 152 (P): CB 32.596 32.596 31.847 0.749 RESID 153 (L): N 116.564 116.564 116.017 0.547 RESID 153 (L): HA 4.163 4.163 4.079 0.084 RESID 153 (L): C 180.216 180.216 179.245 0.971 RESID 153 (L): CA 58.354 58.354 57.696 0.658 RESID 153 (L): CB 41.717 41.717 41.517 0.201 RESID 153 (L): H 8.896 8.896 8.055 0.841 RESID 154 (I): N 117.753 117.753 118.493 -0.740 RESID 154 (I): HA 4.078 4.078 3.859 0.219 RESID 154 (I): C 177.900 177.900 177.899 0.001 RESID 154 (I): CA 62.874 62.874 64.548 -1.674 RESID 154 (I): CB 36.800 36.800 37.837 -1.037 RESID 154 (I): H 7.110 7.110 7.636 -0.526 RESID 155 (S): N 115.948 115.948 117.356 -1.408 RESID 155 (S): HA 3.817 3.817 4.133 -0.316 RESID 155 (S): C 176.890 176.890 176.853 0.037 RESID 155 (S): CA 62.662 62.662 62.018 0.644 RESID 155 (S): CB 62.218 62.218 62.720 -0.502 RESID 155 (S): H 8.648 8.648 8.041 0.607 RESID 156 (M): N 118.403 118.403 118.005 0.398 RESID 156 (M): HA 4.218 4.218 4.681 -0.463 RESID 156 (M): C 177.999 177.999 178.428 -0.429 RESID 156 (M): CA 59.139 59.139 58.564 0.575 RESID 156 (M): CB 33.131 33.131 32.046 1.085 RESID 156 (M): H 8.511 8.511 8.145 0.366 RESID 157 (Q): N 120.125 120.125 120.238 -0.113 RESID 157 (Q): HA 4.214 4.214 4.075 0.139 RESID 157 (Q): C 179.832 179.832 178.676 1.156 RESID 157 (Q): CA 59.096 59.096 58.724 0.372 RESID 157 (Q): CB 28.500 28.500 28.736 -0.236 RESID 157 (Q): H 7.428 7.428 7.624 -0.196 RESID 158 (L): N 119.948 119.948 119.841 0.107 RESID 158 (L): HA 4.010 4.010 3.872 0.138 RESID 158 (L): C 178.184 178.184 179.116 -0.932 RESID 158 (L): CA 57.949 57.949 57.917 0.032 RESID 158 (L): CB 42.155 42.155 41.354 0.801 RESID 158 (L): H 8.605 8.605 8.312 0.293 RESID 159 (E): N 121.338 121.338 119.291 2.047 RESID 159 (E): HA 3.649 3.649 3.894 -0.245 RESID 159 (E): C 178.262 178.262 179.123 -0.861 RESID 159 (E): CA 60.368 60.368 59.705 0.663 RESID 159 (E): CB 29.903 29.903 29.290 0.613 RESID 159 (E): H 8.958 8.958 8.421 0.537 RESID 160 (D): N 118.294 118.294 119.803 -1.509 RESID 160 (D): HA 4.345 4.345 4.420 -0.075 RESID 160 (D): C 179.444 179.444 178.536 0.908 RESID 160 (D): CA 57.459 57.459 57.078 0.381 RESID 160 (D): CB 40.550 40.550 40.917 -0.367 RESID 160 (D): H 8.141 8.141 7.766 0.375 RESID 161 (L): N 122.359 122.359 121.288 1.071 RESID 161 (L): HA 4.121 4.121 4.067 0.054 RESID 161 (L): C 180.241 180.241 178.627 1.614 RESID 161 (L): CA 58.595 58.595 58.107 0.488 RESID 161 (L): CB 42.630 42.630 42.043 0.587 RESID 161 (L): H 8.103 8.103 8.375 -0.272 RESID 162 (V): N 120.495 120.495 118.047 2.448 RESID 162 (V): HA 3.450 3.450 3.733 -0.283 RESID 162 (V): C 178.671 178.671 177.677 0.994 RESID 162 (V): CA 67.731 67.731 65.102 2.629 RESID 162 (V): CB 31.807 31.807 31.406 0.401 RESID 162 (V): H 8.832 8.832 8.226 0.606 RESID 163 (R): N 119.183 119.183 120.768 -1.585 RESID 163 (R): HA 4.525 4.525 4.459 0.066 RESID 163 (R): C 166.849 166.849 179.318 -12.469 RESID 163 (R): CA 59.766 59.766 59.450 0.316 RESID 163 (R): CB 30.068 30.068 29.951 0.117 RESID 163 (R): H 8.540 8.540 7.706 0.834 RESID 164 (S): N 118.241 118.241 115.211 3.030 RESID 164 (S): HA 4.327 4.327 4.273 0.054 RESID 164 (S): C 175.629 175.629 175.852 -0.223 RESID 164 (S): CA 61.533 61.533 60.940 0.593 RESID 164 (S): CB 62.569 62.569 63.242 -0.673 RESID 164 (S): H 8.370 8.370 8.095 0.275 RESID 165 (L): N 121.488 121.488 119.280 2.208 RESID 165 (L): HA 4.292 4.292 4.315 -0.023 RESID 165 (L): C 176.511 176.511 176.575 -0.064 RESID 165 (L): CA 54.762 54.762 54.754 0.008 RESID 165 (L): CB 43.578 43.578 42.065 1.513 RESID 165 (L): H 7.284 7.284 7.233 0.051 RESID 166 (G): N 106.004 106.004 105.996 0.008 RESID 166 (G): C 173.663 173.663 173.692 -0.029 RESID 166 (G): CA 44.759 44.759 45.447 -0.688 RESID 166 (G): H 7.894 7.894 7.833 0.061 RESID 167 (H): N 119.094 119.094 117.679 1.415 RESID 167 (H): HA 5.035 5.035 5.250 -0.215 RESID 167 (H): C 174.072 174.072 174.049 0.023 RESID 167 (H): CA 55.259 55.259 55.009 0.250 RESID 167 (H): CB 32.622 32.622 32.825 -0.203 RESID 167 (H): H 7.023 7.023 7.830 -0.807 RESID 168 (D): N 118.751 118.751 119.688 -0.937 RESID 168 (D): HA 5.031 5.031 5.058 -0.027 RESID 168 (D): C 175.156 175.156 175.132 0.024 RESID 168 (D): CA 52.554 52.554 52.859 -0.305 RESID 168 (D): CB 44.032 44.032 44.776 -0.744 RESID 168 (D): H 8.507 8.507 8.706 -0.199 RESID 169 (I): N 120.694 120.694 120.175 0.519 RESID 169 (I): HA 4.634 4.634 4.414 0.220 RESID 169 (I): C 176.435 176.435 176.301 0.134 RESID 169 (I): CA 58.223 58.223 59.712 -1.489 RESID 169 (I): CB 37.254 37.254 37.608 -0.354 RESID 169 (I): H 8.907 8.907 8.510 0.397 RESID 170 (A): N 131.903 131.903 129.810 2.093 RESID 170 (A): HA 4.232 4.232 4.805 -0.573 RESID 170 (A): C 177.231 177.231 177.073 0.158 RESID 170 (A): CA 52.666 52.666 52.386 0.279 RESID 170 (A): CB 19.713 19.713 20.616 -0.903 RESID 170 (A): H 9.123 9.123 8.856 0.267 RESID 171 (G): N 102.879 102.879 103.862 -0.983 RESID 171 (G): C 170.564 170.564 171.692 -1.128 RESID 171 (G): CA 44.739 44.739 45.080 -0.341 RESID 171 (G): H 7.147 7.147 7.414 -0.267 RESID 172 (T): N 112.386 112.386 112.785 -0.399 RESID 172 (T): HA 5.365 5.365 5.335 0.030 RESID 172 (T): C 173.404 173.404 173.526 -0.122 RESID 172 (T): CA 59.777 59.777 60.229 -0.452 RESID 172 (T): CB 70.548 70.548 71.027 -0.479 RESID 172 (T): H 8.192 8.192 8.270 -0.078 RESID 173 (A): N 124.898 124.898 127.590 -2.692 RESID 173 (A): HA 4.742 4.742 4.767 -0.025 RESID 173 (A): C 174.821 174.821 175.672 -0.851 RESID 173 (A): CA 50.742 50.742 51.573 -0.831 RESID 173 (A): CB 22.414 22.414 21.603 0.811 RESID 173 (A): H 8.978 8.978 8.955 0.023 RESID 174 (A): N 120.742 120.742 124.378 -3.636 RESID 174 (A): HA 4.311 4.311 4.389 -0.078 RESID 174 (A): C 175.031 175.031 176.567 -1.536 RESID 174 (A): CA 51.389 51.389 53.013 -1.624 RESID 174 (A): CB 21.526 21.526 19.386 2.140 RESID 174 (A): H 8.696 8.696 8.685 0.011 RESID 175 (T): N 103.075 103.075 106.925 -3.850 RESID 175 (T): HA 4.440 4.440 4.641 -0.201 RESID 175 (T): C 173.587 173.587 174.484 -0.897 RESID 175 (T): CA 59.317 59.317 59.008 0.309 RESID 175 (T): CB 73.424 73.424 71.988 1.436 RESID 175 (T): H 7.169 7.169 7.143 0.026 RESID 176 (R): N 124.671 124.671 121.635 3.036 RESID 176 (R): HA 3.797 3.797 4.058 -0.261 RESID 176 (R): C 177.830 177.830 177.612 0.218 RESID 176 (R): CA 59.852 59.852 60.212 -0.360 RESID 176 (R): CB 31.614 31.614 30.289 1.325 RESID 176 (R): H 8.790 8.790 8.402 0.388 RESID 177 (T): N 116.553 116.553 116.207 0.346 RESID 177 (T): HA 3.931 3.931 4.146 -0.215 RESID 177 (T): C 176.711 176.711 176.955 -0.244 RESID 177 (T): CA 66.718 66.718 66.506 0.212 RESID 177 (T): CB 68.840 68.840 68.118 0.722 RESID 177 (T): H 8.855 8.855 8.306 0.549 RESID 178 (Q): N 119.534 119.534 120.614 -1.080 RESID 178 (Q): HA 4.184 4.184 4.395 -0.211 RESID 178 (Q): C 179.349 179.349 178.476 0.873 RESID 178 (Q): CA 58.844 58.844 58.805 0.039 RESID 178 (Q): CB 28.925 28.925 28.610 0.315 RESID 178 (Q): H 7.977 7.977 8.087 -0.110 RESID 179 (A): N 124.380 124.380 122.854 1.526 RESID 179 (A): HA 3.844 3.844 3.982 -0.138 RESID 179 (A): C 177.875 177.875 179.803 -1.928 RESID 179 (A): CA 55.636 55.636 55.287 0.349 RESID 179 (A): CB 17.738 17.738 18.006 -0.268 RESID 179 (A): H 8.059 8.059 7.790 0.269 RESID 180 (Q): N 117.680 117.680 118.468 -0.788 RESID 180 (Q): HA 3.967 3.967 3.911 0.056 RESID 180 (Q): C 179.868 179.868 179.004 0.864 RESID 180 (Q): CA 58.799 58.799 59.183 -0.384 RESID 180 (Q): CB 27.969 27.969 28.760 -0.791 RESID 180 (Q): H 7.906 7.906 8.410 -0.504 RESID 181 (E): N 119.073 119.073 120.081 -1.008 RESID 181 (E): HA 4.017 4.017 4.000 0.017 RESID 181 (E): C 179.128 179.128 178.985 0.143 RESID 181 (E): CA 58.951 58.951 59.103 -0.152 RESID 181 (E): CB 29.706 29.706 29.417 0.289 RESID 181 (E): H 8.000 8.000 7.997 0.003 RESID 182 (A): N 121.523 121.523 122.514 -0.991 RESID 182 (A): HA 4.178 4.178 4.023 0.155 RESID 182 (A): C 181.080 181.080 179.531 1.549 RESID 182 (A): CA 55.304 55.304 55.323 -0.019 RESID 182 (A): CB 18.519 18.519 18.659 -0.140 RESID 182 (A): H 8.129 8.129 8.361 -0.232 RESID 183 (V): N 115.121 115.121 118.150 -3.029 RESID 183 (V): HA 4.338 4.338 4.456 -0.118 RESID 183 (V): C 176.212 176.212 177.142 -0.930 RESID 183 (V): CA 63.837 63.837 64.301 -0.464 RESID 183 (V): CB 31.623 31.623 32.166 -0.543 RESID 183 (V): H 7.878 7.878 8.011 -0.133 RESID 184 (A): N 120.894 120.894 121.132 -0.238 RESID 184 (A): HA 4.192 4.192 4.190 0.002 RESID 184 (A): C 179.232 179.232 178.610 0.622 RESID 184 (A): CA 53.883 53.883 54.358 -0.475 RESID 184 (A): CB 18.519 18.519 18.794 -0.275 RESID 184 (A): H 7.390 7.390 7.936 -0.546 RESID 185 (K): N 116.551 116.551 117.693 -1.142 RESID 185 (K): HA 4.228 4.228 4.276 -0.048 RESID 185 (K): C 176.737 176.737 177.014 -0.277 RESID 185 (K): CA 57.988 57.988 57.856 0.132 RESID 185 (K): CB 33.779 33.779 33.602 0.177 RESID 185 (K): H 7.263 7.263 7.815 -0.552 RESID 186 (E): N 119.167 119.167 119.860 -0.693 RESID 186 (E): HA 4.298 4.298 4.418 -0.120 RESID 186 (E): C 173.007 173.007 174.391 -1.384 RESID 186 (E): CA 55.551 55.551 55.239 0.312 RESID 186 (E): CB 32.828 32.828 32.639 0.189 RESID 186 (E): H 7.798 7.798 8.321 -0.523 RESID 187 (K): N 126.758 126.758 127.755 -0.997 RESID 187 (K): HA 4.107 4.107 4.306 -0.199 RESID 187 (K): CA 54.033 54.033 53.293 0.740 RESID 187 (K): CB 32.495 32.495 32.201 0.294 RESID 187 (K): H 8.374 8.374 8.520 -0.146 RESID 188 (P): HA 4.513 4.513 4.640 -0.127 RESID 188 (P): C 175.011 175.011 176.501 -1.490 RESID 188 (P): CA 62.047 62.047 62.287 -0.240 RESID 188 (P): CB 32.894 32.894 32.835 0.059 RESID 189 (G): N 106.410 106.410 107.988 -1.578 RESID 189 (G): C 172.966 172.966 173.151 -0.185 RESID 189 (G): CA 44.584 44.584 44.876 -0.292 RESID 189 (G): H 8.805 8.805 8.790 0.015 RESID 190 (L): N 117.555 117.555 119.219 -1.664 RESID 190 (L): HA 4.451 4.451 5.110 -0.659 RESID 190 (L): C 173.638 173.638 173.938 -0.300 RESID 190 (L): CA 54.929 54.929 54.815 0.114 RESID 190 (L): CB 44.702 44.702 46.080 -1.378 RESID 190 (L): H 7.198 7.198 7.345 -0.147 RESID 191 (V): N 126.262 126.262 123.289 2.973 RESID 191 (V): HA 4.893 4.893 4.769 0.124 RESID 191 (V): C 173.150 173.150 173.586 -0.436 RESID 191 (V): CA 60.780 60.780 61.176 -0.396 RESID 191 (V): CB 35.013 35.013 35.264 -0.251 RESID 191 (V): H 8.219 8.219 8.966 -0.747 RESID 192 (L): N 128.115 128.115 126.812 1.303 RESID 192 (L): HA 5.109 5.109 5.430 -0.321 RESID 192 (L): C 175.079 175.079 174.498 0.581 RESID 192 (L): CA 53.229 53.229 52.595 0.634 RESID 192 (L): CB 41.659 41.659 45.676 -4.017 RESID 192 (L): H 8.764 8.764 9.152 -0.388 RESID 193 (A): N 125.628 125.628 126.909 -1.281 RESID 193 (A): HA 5.128 5.128 5.408 -0.280 RESID 193 (A): C 174.921 174.921 175.145 -0.224 RESID 193 (A): CA 51.887 51.887 51.123 0.764 RESID 193 (A): CB 22.181 22.181 22.755 -0.574 RESID 193 (A): H 8.931 8.931 8.747 0.184 RESID 194 (D): N 124.084 124.084 120.545 3.539 RESID 194 (D): HA 5.387 5.387 5.374 0.013 RESID 194 (D): C 173.671 173.671 176.891 -3.220 RESID 194 (D): CA 52.041 52.041 52.078 -0.037 RESID 194 (D): CB 44.040 44.040 44.306 -0.266 RESID 194 (D): H 8.505 8.505 8.130 0.375 RESID 195 (I): N 117.147 117.147 120.108 -2.961 RESID 195 (I): HA 4.068 4.068 4.252 -0.184 RESID 195 (I): C 176.745 176.745 177.017 -0.272 RESID 195 (I): CA 65.553 65.553 61.990 3.563 RESID 195 (I): CB 39.109 39.109 38.430 0.679 RESID 195 (I): H 9.353 9.353 8.047 1.306 RESID 196 (Q): N 121.376 121.376 121.553 -0.177 RESID 196 (Q): HA 4.553 4.553 4.403 0.150 RESID 196 (Q): C 174.436 174.436 175.044 -0.608 RESID 196 (Q): CA 56.069 56.069 54.956 1.113 RESID 196 (Q): CB 28.371 28.371 28.142 0.229 RESID 196 (Q): H 8.454 8.454 8.438 0.016 RESID 197 (L): N 127.637 127.637 125.177 2.460 RESID 197 (L): HA 4.655 4.655 4.526 0.129 RESID 197 (L): C 180.172 180.172 177.648 2.524 RESID 197 (L): CA 54.928 54.928 53.419 1.509 RESID 197 (L): CB 38.236 38.236 43.230 -4.994 RESID 197 (L): H 7.751 7.751 8.531 -0.780 RESID 198 (A): N 119.033 119.033 124.337 -5.304 RESID 198 (A): HA 4.112 4.112 4.172 -0.060 RESID 198 (A): C 178.275 178.275 177.882 0.393 RESID 198 (A): CA 56.750 56.750 54.259 2.491 RESID 198 (A): CB 20.333 20.333 18.891 1.442 RESID 198 (A): H 7.753 7.753 9.108 -1.355 RESID 199 (D): N 113.794 113.794 117.804 -4.010 RESID 199 (D): HA 4.746 4.746 4.617 0.129 RESID 199 (D): C 177.074 177.074 177.263 -0.189 RESID 199 (D): CA 52.247 52.247 53.775 -1.528 RESID 199 (D): CB 40.258 40.258 41.285 -1.027 RESID 199 (D): H 8.590 8.590 8.070 0.520 RESID 200 (G): N 107.706 107.706 108.103 -0.397 RESID 200 (G): C 174.375 174.375 174.153 0.222 RESID 200 (G): CA 45.253 45.253 45.383 -0.131 RESID 200 (G): H 7.755 7.755 8.224 -0.469 RESID 201 (S): N 115.397 115.397 114.762 0.635 RESID 201 (S): HA 4.333 4.333 4.561 -0.228 RESID 201 (S): C 172.199 172.199 174.140 -1.941 RESID 201 (S): CA 58.962 58.962 57.244 1.718 RESID 201 (S): CB 64.008 64.008 64.689 -0.681 RESID 201 (S): H 7.837 7.837 7.954 -0.117 RESID 202 (S): N 111.618 111.618 117.683 -6.065 RESID 202 (S): HA 5.530 5.530 5.324 0.206 RESID 202 (S): C 177.991 177.991 176.658 1.333 RESID 202 (S): CA 54.380 54.380 57.864 -3.484 RESID 202 (S): CB 64.986 64.986 64.225 0.761 RESID 202 (S): H 8.845 8.845 8.439 0.406 RESID 203 (G): N 118.568 118.568 113.548 5.020 RESID 203 (G): C 176.129 176.129 175.736 0.393 RESID 203 (G): CA 46.211 46.211 47.011 -0.800 RESID 203 (G): H 11.030 11.030 8.922 2.108 RESID 204 (I): N 119.896 119.896 121.413 -1.517 RESID 204 (I): HA 3.749 3.749 3.958 -0.209 RESID 204 (I): C 177.985 177.985 177.234 0.751 RESID 204 (I): CA 66.116 66.116 64.990 1.126 RESID 204 (I): CB 38.216 38.216 37.778 0.438 RESID 204 (I): H 8.056 8.056 7.864 0.193 RESID 205 (D): N 119.187 119.187 120.370 -1.183 RESID 205 (D): HA 4.386 4.386 4.409 -0.023 RESID 205 (D): C 177.677 177.677 178.150 -0.473 RESID 205 (D): CA 57.136 57.136 57.218 -0.082 RESID 205 (D): CB 39.672 39.672 40.639 -0.967 RESID 205 (D): H 6.743 6.743 7.876 -1.133 RESID 206 (A): N 119.203 119.203 122.218 -3.015 RESID 206 (A): HA 4.390 4.390 4.045 0.345 RESID 206 (A): C 179.159 179.159 179.584 -0.425 RESID 206 (A): CA 54.400 54.400 55.165 -0.765 RESID 206 (A): CB 18.530 18.530 18.652 -0.122 RESID 206 (A): H 8.046 8.046 7.415 0.631 RESID 207 (V): N 117.439 117.439 118.931 -1.492 RESID 207 (V): HA 3.448 3.448 3.452 -0.004 RESID 207 (V): C 177.561 177.561 178.223 -0.662 RESID 207 (V): CA 67.581 67.581 67.057 0.524 RESID 207 (V): CB 31.701 31.701 31.661 0.040 RESID 207 (V): H 8.143 8.143 8.321 -0.178 RESID 208 (E): N 121.267 121.267 119.286 1.981 RESID 208 (E): HA 3.960 3.960 3.914 0.046 RESID 208 (E): C 180.253 180.253 178.843 1.410 RESID 208 (E): CA 60.142 60.142 59.725 0.417 RESID 208 (E): CB 28.984 28.984 29.181 -0.197 RESID 208 (E): H 8.269 8.269 8.576 -0.307 RESID 209 (D): N 120.452 120.452 120.007 0.445 RESID 209 (D): HA 4.225 4.225 4.345 -0.120 RESID 209 (D): C 179.720 179.720 178.162 1.558 RESID 209 (D): CA 57.255 57.255 57.138 0.117 RESID 209 (D): CB 40.434 40.434 40.828 -0.395 RESID 209 (D): H 8.406 8.406 7.650 0.756 RESID 210 (I): N 122.144 122.144 119.315 2.829 RESID 210 (I): HA 3.484 3.484 3.449 0.035 RESID 210 (I): C 177.600 177.600 177.947 -0.347 RESID 210 (I): CA 66.071 66.071 64.716 1.355 RESID 210 (I): CB 38.759 38.759 38.131 0.628 RESID 210 (I): H 7.691 7.691 7.477 0.214 RESID 211 (L): N 119.458 119.458 118.042 1.416 RESID 211 (L): HA 4.912 4.912 4.473 0.439 RESID 211 (L): C 174.437 174.437 178.905 -4.468 RESID 211 (L): CA 56.148 56.148 56.635 -0.487 RESID 211 (L): CB 41.300 41.300 41.736 -0.436 RESID 211 (L): H 8.921 8.921 8.389 0.532 RESID 212 (G): N 104.269 104.269 104.427 -0.158 RESID 212 (G): C 174.184 174.184 174.490 -0.306 RESID 212 (G): CA 45.883 45.883 45.775 0.108 RESID 212 (G): H 7.728 7.728 7.920 -0.192 RESID 213 (Q): N 118.283 118.283 119.093 -0.810 RESID 213 (Q): HA 4.262 4.262 4.362 -0.100 RESID 213 (Q): C 175.443 175.443 176.211 -0.768 RESID 213 (Q): CA 56.735 56.735 56.622 0.113 RESID 213 (Q): CB 31.736 31.736 30.773 0.963 RESID 213 (Q): H 7.829 7.829 7.534 0.295 RESID 214 (F): N 117.348 117.348 116.616 0.732 RESID 214 (F): HA 4.784 4.784 4.847 -0.063 RESID 214 (F): C 172.379 172.379 173.426 -1.047 RESID 214 (F): CA 55.637 55.637 55.593 0.044 RESID 214 (F): CB 41.110 41.110 40.638 0.472 RESID 214 (F): H 8.333 8.333 7.699 0.634 RESID 215 (D): N 118.416 118.416 119.653 -1.237 RESID 215 (D): HA 4.744 4.744 4.889 -0.145 RESID 215 (D): C 175.595 175.595 174.798 0.797 RESID 215 (D): CA 54.144 54.144 52.906 1.238 RESID 215 (D): CB 41.347 41.347 40.499 0.848 RESID 215 (D): H 8.277 8.277 8.499 -0.222 RESID 216 (V): N 121.240 121.240 122.175 -0.935 RESID 216 (V): HA 4.724 4.724 4.227 0.497 RESID 216 (V): CA 57.710 57.710 58.233 -0.523 RESID 216 (V): CB 34.908 34.908 34.094 0.813 RESID 216 (V): H 6.952 6.952 7.967 -1.015 RESID 217 (P): HA 4.573 4.573 4.741 -0.168 RESID 217 (P): C 175.090 175.090 174.908 0.182 RESID 217 (P): CA 62.826 62.826 62.787 0.039 RESID 217 (P): CB 31.918 31.918 32.461 -0.543 RESID 218 (V): N 120.582 120.582 122.152 -1.570 RESID 218 (V): HA 4.817 4.817 4.773 0.044 RESID 218 (V): C 174.878 174.878 175.105 -0.227 RESID 218 (V): CA 59.860 59.860 61.446 -1.586 RESID 218 (V): CB 35.950 35.950 35.055 0.895 RESID 218 (V): H 8.107 8.107 8.460 -0.353 RESID 219 (I): N 125.822 125.822 123.886 1.936 RESID 219 (I): HA 4.440 4.440 4.654 -0.214 RESID 219 (I): C 175.690 175.690 174.486 1.204 RESID 219 (I): CA 59.507 59.507 59.912 -0.405 RESID 219 (I): CB 40.480 40.480 40.645 -0.165 RESID 219 (I): H 8.845 8.845 8.814 0.031 RESID 220 (F): N 126.126 126.126 126.551 -0.425 RESID 220 (F): HA 5.320 5.320 5.296 0.024 RESID 220 (F): C 175.260 175.260 175.311 -0.051 RESID 220 (F): CA 58.438 58.438 56.278 2.160 RESID 220 (F): CB 41.983 41.983 39.645 2.338 RESID 220 (F): H 8.103 8.103 9.438 -1.335 RESID 221 (I): N 124.840 124.840 125.857 -1.017 RESID 221 (I): HA 5.361 5.361 5.200 0.161 RESID 221 (I): C 175.464 175.464 175.606 -0.142 RESID 221 (I): CA 60.751 60.751 60.724 0.027 RESID 221 (I): CB 37.966 37.966 38.000 -0.034 RESID 221 (I): H 8.420 8.420 8.220 0.200 RESID 222 (T): N 115.843 115.843 120.488 -4.645 RESID 222 (T): HA 5.722 5.722 5.224 0.498 RESID 222 (T): C 172.587 172.587 173.340 -0.753 RESID 222 (T): CA 58.885 58.885 59.828 -0.943 RESID 222 (T): CB 69.908 69.908 71.477 -1.569 RESID 222 (T): H 8.005 8.005 8.802 -0.797 RESID 223 (A): N 131.836 131.836 125.783 6.053 RESID 223 (A): HA 4.498 4.498 4.502 -0.004 RESID 223 (A): C 176.059 176.059 176.156 -0.097 RESID 223 (A): CA 52.033 52.033 51.314 0.719 RESID 223 (A): CB 19.680 19.680 19.346 0.334 RESID 223 (A): H 9.495 9.495 8.687 0.808 RESID 224 (Y): N 119.898 119.898 118.344 1.554 RESID 224 (Y): HA 5.250 5.250 4.870 0.380 RESID 224 (Y): CA 55.300 55.300 54.817 0.483 RESID 224 (Y): CB 38.830 38.830 37.816 1.014 RESID 224 (Y): H 9.707 9.707 7.382 2.325 RESID 225 (P): HA 3.880 3.880 4.243 -0.363 RESID 225 (P): C 177.772 177.772 177.730 0.042 RESID 225 (P): CA 65.160 65.160 65.219 -0.059 RESID 225 (P): CB 32.014 32.014 31.659 0.355 RESID 226 (E): N 119.771 119.771 115.411 4.360 RESID 226 (E): HA 4.102 4.102 4.168 -0.066 RESID 226 (E): C 178.637 178.637 177.424 1.213 RESID 226 (E): CA 59.149 59.149 58.193 0.956 RESID 226 (E): CB 27.440 27.440 28.462 -1.022 RESID 226 (E): H 10.146 10.146 8.740 1.406 RESID 227 (R): N 119.678 119.678 119.442 0.236 RESID 227 (R): HA 4.096 4.096 4.273 -0.177 RESID 227 (R): C 176.804 176.804 176.546 0.258 RESID 227 (R): CA 58.118 58.118 57.024 1.094 RESID 227 (R): CB 30.062 30.062 31.084 -1.022 RESID 227 (R): H 7.952 7.952 7.653 0.299 RESID 228 (L): N 116.682 116.682 118.608 -1.926 RESID 228 (L): HA 4.133 4.133 4.223 -0.090 RESID 228 (L): C 177.198 177.198 178.399 -1.201 RESID 228 (L): CA 55.209 55.209 55.888 -0.679 RESID 228 (L): CB 43.142 43.142 42.765 0.377 RESID 228 (L): H 7.633 7.633 7.651 -0.018 RESID 229 (L): N 120.432 120.432 120.041 0.391 RESID 229 (L): HA 4.552 4.552 4.373 0.179 RESID 229 (L): C 176.861 176.861 175.958 0.903 RESID 229 (L): CA 54.065 54.065 54.962 -0.897 RESID 229 (L): CB 41.061 41.061 40.523 0.538 RESID 229 (L): H 7.299 7.299 7.809 -0.510 RESID 230 (T): N 111.061 111.061 114.462 -3.401 RESID 230 (T): HA 4.320 4.320 4.393 -0.073 RESID 230 (T): C 175.564 175.564 173.198 2.366 RESID 230 (T): CA 61.865 61.865 62.320 -0.455 RESID 230 (T): CB 69.888 69.888 70.184 -0.296 RESID 230 (T): H 7.474 7.474 7.932 -0.458 RESID 231 (G): N 110.256 110.256 113.171 -2.915 RESID 231 (G): C 174.123 174.123 174.972 -0.849 RESID 231 (G): CA 45.731 45.731 45.311 0.420 RESID 231 (G): H 8.595 8.595 8.567 0.028 RESID 232 (D): N 118.907 118.907 117.535 1.372 RESID 232 (D): HA 4.557 4.557 4.247 0.310 RESID 232 (D): C 175.125 175.125 175.991 -0.866 RESID 232 (D): CA 54.330 54.330 55.764 -1.434 RESID 232 (D): CB 40.764 40.764 40.728 0.035 RESID 232 (D): H 8.237 8.237 8.763 -0.526 RESID 233 (R): N 118.957 118.957 120.968 -2.011 RESID 233 (R): HA 4.665 4.665 4.396 0.269 RESID 233 (R): CA 53.839 53.839 55.233 -1.394 RESID 233 (R): CB 30.931 30.931 29.599 1.332 RESID 233 (R): H 7.531 7.531 7.790 -0.259 RESID 234 (P): HA 4.390 4.390 4.478 -0.088 RESID 234 (P): C 176.481 176.481 175.953 0.528 RESID 234 (P): CA 62.730 62.730 62.470 0.260 RESID 234 (P): CB 32.092 32.092 32.212 -0.120 RESID 235 (E): N 123.188 123.188 120.917 2.271 RESID 235 (E): HA 4.220 4.220 4.212 0.008 RESID 235 (E): CA 55.405 55.405 55.373 0.032 RESID 235 (E): CB 28.910 28.910 29.253 -0.343 RESID 235 (E): H 8.640 8.640 8.452 0.188 RESID 236 (P): HA 4.573 4.573 4.326 0.247 RESID 236 (P): C 176.313 176.313 177.009 -0.696 RESID 236 (P): CA 62.515 62.515 63.066 -0.551 RESID 236 (P): CB 31.870 31.870 32.203 -0.333 RESID 237 (T): N 118.410 118.410 116.722 1.688 RESID 237 (T): HA 3.808 3.808 3.942 -0.134 RESID 237 (T): C 174.155 174.155 174.276 -0.121 RESID 237 (T): CA 65.241 65.241 64.727 0.514 RESID 237 (T): CB 69.379 69.379 69.147 0.232 RESID 237 (T): H 8.094 8.094 8.563 -0.469 RESID 238 (Y): N 118.020 118.020 118.769 -0.749 RESID 238 (Y): HA 4.978 4.978 4.686 0.292 RESID 238 (Y): C 173.745 173.745 173.716 0.029 RESID 238 (Y): CA 56.602 56.602 57.395 -0.793 RESID 238 (Y): CB 41.128 41.128 40.277 0.851 RESID 238 (Y): H 8.397 8.397 8.170 0.227 RESID 239 (L): N 127.038 127.038 126.129 0.909 RESID 239 (L): HA 5.220 5.220 5.450 -0.230 RESID 239 (L): C 174.452 174.452 175.423 -0.971 RESID 239 (L): CA 54.395 54.395 53.678 0.717 RESID 239 (L): CB 45.258 45.258 44.806 0.452 RESID 239 (L): H 8.665 8.665 8.620 0.045 RESID 240 (V): N 129.938 129.938 128.774 1.164 RESID 240 (V): HA 4.335 4.335 4.509 -0.174 RESID 240 (V): C 174.425 174.425 174.843 -0.418 RESID 240 (V): CA 61.176 61.176 61.133 0.043 RESID 240 (V): CB 34.295 34.295 33.843 0.452 RESID 240 (V): H 9.692 9.692 9.331 0.362 RESID 241 (T): N 116.880 116.880 120.038 -3.158 RESID 241 (T): HA 5.040 5.040 5.198 -0.158 RESID 241 (T): C 175.085 175.085 174.537 0.548 RESID 241 (T): CA 60.680 60.680 60.547 0.133 RESID 241 (T): CB 69.481 69.481 69.913 -0.432 RESID 241 (T): H 8.116 8.116 8.580 -0.464 RESID 242 (K): N 120.868 120.868 124.304 -3.436 RESID 242 (K): HA 4.419 4.419 4.887 -0.468 RESID 242 (K): CA 53.910 53.910 54.349 -0.439 RESID 242 (K): CB 34.800 34.800 32.772 2.029 RESID 242 (K): H 7.388 7.388 8.134 -0.746 RESID 243 (P): HA 4.435 4.435 4.245 0.190 RESID 243 (P): C 175.886 175.886 175.567 0.319 RESID 243 (P): CA 62.162 62.162 62.721 -0.559 RESID 243 (P): CB 34.322 34.322 32.010 2.312 RESID 244 (F): N 118.983 118.983 120.823 -1.840 RESID 244 (F): HA 5.286 5.286 4.858 0.428 RESID 244 (F): C 175.356 175.356 175.426 -0.070 RESID 244 (F): CA 54.426 54.426 56.069 -1.643 RESID 244 (F): CB 41.931 41.931 40.402 1.529 RESID 244 (F): H 7.917 7.917 7.381 0.536 RESID 245 (Q): N 119.327 119.327 119.854 -0.527 RESID 245 (Q): HA 4.720 4.720 4.651 0.069 RESID 245 (Q): C 177.795 177.795 176.609 1.186 RESID 245 (Q): CA 53.735 53.735 54.790 -1.055 RESID 245 (Q): CB 30.130 30.130 30.806 -0.676 RESID 245 (Q): H 8.875 8.875 8.737 0.138 RESID 246 (E): N 125.553 125.553 125.250 0.303 RESID 246 (E): HA 3.825 3.825 4.091 -0.266 RESID 246 (E): C 178.576 178.576 178.200 0.376 RESID 246 (E): CA 61.236 61.236 60.483 0.753 RESID 246 (E): CB 29.500 29.500 29.148 0.353 RESID 246 (E): H 9.501 9.501 9.271 0.230 RESID 247 (S): N 113.406 113.406 114.436 -1.030 RESID 247 (S): HA 4.050 4.050 4.294 -0.244 RESID 247 (S): C 176.709 176.709 176.786 -0.077 RESID 247 (S): CA 61.710 61.710 62.112 -0.402 RESID 247 (S): CB 61.442 61.442 62.453 -1.011 RESID 247 (S): H 8.873 8.873 8.432 0.441 RESID 248 (T): N 119.319 119.319 120.034 -0.715 RESID 248 (T): HA 4.090 4.090 4.083 0.007 RESID 248 (T): C 177.370 177.370 176.859 0.511 RESID 248 (T): CA 65.590 65.590 66.729 -1.139 RESID 248 (T): CB 68.582 68.582 68.399 0.183 RESID 248 (T): H 7.352 7.352 7.563 -0.211 RESID 249 (V): N 123.167 123.167 121.483 1.684 RESID 249 (V): HA 3.266 3.266 3.536 -0.270 RESID 249 (V): C 176.866 176.866 177.603 -0.737 RESID 249 (V): CA 67.641 67.641 66.384 1.257 RESID 249 (V): CB 31.290 31.290 30.725 0.565 RESID 249 (V): H 7.469 7.469 8.195 -0.726 RESID 250 (R): N 118.374 118.374 119.368 -0.994 RESID 250 (R): HA 3.759 3.759 3.897 -0.138 RESID 250 (R): C 178.607 178.607 179.042 -0.435 RESID 250 (R): CA 61.175 61.175 59.866 1.309 RESID 250 (R): CB 30.753 30.753 29.908 0.845 RESID 250 (R): H 8.446 8.446 8.471 -0.025 RESID 251 (T): N 114.355 114.355 115.586 -1.231 RESID 251 (T): HA 3.950 3.950 4.061 -0.111 RESID 251 (T): C 176.339 176.339 177.079 -0.740 RESID 251 (T): CA 66.234 66.234 66.690 -0.456 RESID 251 (T): CB 68.930 68.930 68.343 0.587 RESID 251 (T): H 8.340 8.340 8.373 -0.033 RESID 252 (T): N 119.251 119.251 119.483 -0.232 RESID 252 (T): HA 3.940 3.940 3.925 0.015 RESID 252 (T): C 175.333 175.333 176.356 -1.023 RESID 252 (T): CA 67.744 67.744 66.775 0.969 RESID 252 (T): CB 67.891 67.891 68.620 -0.729 RESID 252 (T): H 7.935 7.935 8.009 -0.074 RESID 253 (I): N 121.428 121.428 122.183 -0.755 RESID 253 (I): HA 3.211 3.211 3.462 -0.251 RESID 253 (I): C 176.478 176.478 177.366 -0.888 RESID 253 (I): CA 66.695 66.695 65.825 0.870 RESID 253 (I): CB 37.696 37.696 37.628 0.068 RESID 253 (I): H 8.262 8.262 8.347 -0.085 RESID 254 (S): N 112.268 112.268 114.337 -2.069 RESID 254 (S): HA 4.004 4.004 4.170 -0.166 RESID 254 (S): C 176.881 176.881 176.796 0.085 RESID 254 (S): CA 62.729 62.729 61.540 1.189 RESID 254 (S): CB 62.224 62.224 62.394 -0.170 RESID 254 (S): H 7.541 7.541 7.903 -0.362 RESID 255 (Q): N 120.823 120.823 121.177 -0.354 RESID 255 (Q): HA 4.032 4.032 4.221 -0.189 RESID 255 (Q): C 177.840 177.840 178.518 -0.678 RESID 255 (Q): CA 58.907 58.907 57.958 0.949 RESID 255 (Q): CB 28.839 28.839 28.295 0.544 RESID 255 (Q): H 8.006 8.006 7.285 0.721 RESID 256 (A): N 121.072 121.072 122.923 -1.851 RESID 256 (A): HA 3.977 3.977 3.706 0.271 RESID 256 (A): C 179.612 179.612 179.162 0.450 RESID 256 (A): CA 54.335 54.335 54.601 -0.266 RESID 256 (A): CB 18.375 18.375 17.962 0.413 RESID 256 (A): H 8.134 8.134 8.343 -0.209 RESID 257 (L): N 113.604 113.604 117.657 -4.053 RESID 257 (L): HA 4.238 4.238 4.204 0.034 RESID 257 (L): C 177.969 177.969 178.574 -0.605 RESID 257 (L): CA 55.244 55.244 56.771 -1.527 RESID 257 (L): CB 41.765 41.765 42.068 -0.303 RESID 257 (L): H 7.543 7.543 7.889 -0.346 RESID 258 (F): N 120.976 120.976 119.597 1.379 RESID 258 (F): HA 4.353 4.353 4.366 -0.013 RESID 258 (F): C 176.674 176.674 175.712 0.962 RESID 258 (F): CA 59.971 59.971 59.581 0.390 RESID 258 (F): CB 39.406 39.406 39.831 -0.425 RESID 258 (F): H 7.811 7.811 7.574 0.237 RESID 259 (F): N 118.973 118.973 119.406 -0.433 RESID 259 (F): HA 4.447 4.447 4.350 0.097 RESID 259 (F): C 175.922 175.922 174.259 1.663 RESID 259 (F): CA 58.741 58.741 58.195 0.546 RESID 259 (F): CB 39.051 39.051 38.215 0.836 RESID 259 (F): H 8.063 8.063 7.396 0.667 RESID 260 (Q): N 120.280 120.280 124.481 -4.201 RESID 260 (Q): HA 4.200 4.200 4.261 -0.061 RESID 260 (Q): C 175.597 175.597 175.017 0.580 RESID 260 (Q): CA 56.408 56.408 55.751 0.657 RESID 260 (Q): CB 29.460 29.460 28.730 0.730 RESID 260 (Q): H 7.779 7.779 8.405 -0.626 RESID 261 (N): N 118.743 118.743 124.621 -5.878 RESID 261 (N): HA 4.710 4.710 4.439 0.271 RESID 261 (N): C 174.821 174.821 175.755 -0.934 RESID 261 (N): CA 53.285 53.285 53.285 0.000 RESID 261 (N): CB 39.375 39.375 39.397 -0.022 RESID 261 (N): H 8.145 8.145 8.225 -0.080 RESID 262 (S): N 117.080 117.080 117.808 -0.728 RESID 262 (S): HA 4.700 4.700 4.228 0.472 RESID 262 (S): CA 56.504 56.504 61.843 -5.339 RESID 262 (S): CB 63.352 63.352 61.705 1.647 RESID 262 (S): H 8.115 8.115 8.546 -0.431 RESID 263 (P): HA 4.486 4.486 4.375 0.111 RESID 263 (P): C 177.114 177.114 177.102 0.012 RESID 263 (P): CA 63.435 63.435 64.606 -1.171 RESID 263 (P): CB 32.326 32.326 31.971 0.355 RESID 264 (T): N 113.992 113.992 110.472 3.520 RESID 264 (T): HA 4.308 4.308 4.432 -0.124 RESID 264 (T): C 174.137 174.137 172.611 1.526 RESID 264 (T): CA 61.855 61.855 61.315 0.540 RESID 264 (T): CB 69.866 69.866 69.671 0.195 RESID 264 (T): H 8.133 8.133 7.821 0.312 RESID 265 (A): N 127.501 127.501 128.173 -0.672 RESID 265 (A): HA 4.411 4.411 4.670 -0.259 RESID 265 (A): C 176.579 176.579 176.155 0.424 RESID 265 (A): CA 52.571 52.571 52.189 0.382 RESID 265 (A): CB 19.452 19.452 18.499 0.953 RESID 265 (A): H 8.221 8.221 8.429 -0.208 N HA C CA CB H RESID 140 (M): -2.196 -0.029 0.793 1.219 0.385 0.826 RESID 141 (G): -2.012 ----- 0.922 0.057 ----- 0.069 RESID 142 (S): -2.232 -0.042 0.034 0.399 1.428 -0.299 RESID 143 (T): 2.659 0.174 -3.025 -1.021 0.084 2.563 RESID 144 (N): -3.914 0.341 0.755 -1.449 -0.426 0.091 RESID 145 (V): 4.203 -0.287 0.787 1.733 0.008 0.212 RESID 146 (L): 1.500 0.034 -1.237 -0.100 0.903 -0.134 RESID 147 (I): -1.155 0.262 -0.407 0.199 2.389 -0.892 RESID 148 (I): -0.479 0.005 -0.321 -0.691 0.379 0.394 RESID 149 (E): -1.290 -0.419 -1.389 2.416 -2.005 -0.011 RESID 150 (D): -1.109 0.207 -0.793 -1.296 0.606 0.237 RESID 151 (E): 6.412 0.049 ----- 1.825 -1.133 2.402 RESID 152 (P): ----- 0.105 0.684 0.060 0.749 ----- RESID 153 (L): 0.547 0.084 0.971 0.658 0.201 0.841 RESID 154 (I): -0.740 0.219 0.001 -1.674 -1.037 -0.526 RESID 155 (S): -1.408 -0.316 0.037 0.644 -0.502 0.607 RESID 156 (M): 0.398 -0.463 -0.429 0.575 1.085 0.366 RESID 157 (Q): -0.113 0.139 1.156 0.372 -0.236 -0.196 RESID 158 (L): 0.107 0.138 -0.932 0.032 0.801 0.293 RESID 159 (E): 2.047 -0.245 -0.861 0.663 0.613 0.537 RESID 160 (D): -1.509 -0.075 0.908 0.381 -0.367 0.375 RESID 161 (L): 1.071 0.054 1.614 0.488 0.587 -0.272 RESID 162 (V): 2.448 -0.283 0.994 2.629 0.401 0.606 RESID 163 (R): -1.585 0.066 -12.469 0.316 0.117 0.834 RESID 164 (S): 3.030 0.054 -0.223 0.593 -0.673 0.275 RESID 165 (L): 2.208 -0.023 -0.064 0.008 1.513 0.051 RESID 166 (G): 0.008 ----- -0.029 -0.688 ----- 0.061 RESID 167 (H): 1.415 -0.215 0.023 0.250 -0.203 -0.807 RESID 168 (D): -0.937 -0.027 0.024 -0.305 -0.744 -0.199 RESID 169 (I): 0.519 0.220 0.134 -1.489 -0.354 0.397 RESID 170 (A): 2.093 -0.573 0.158 0.279 -0.903 0.267 RESID 171 (G): -0.983 ----- -1.128 -0.341 ----- -0.267 RESID 172 (T): -0.399 0.030 -0.122 -0.452 -0.479 -0.078 RESID 173 (A): -2.692 -0.025 -0.851 -0.831 0.811 0.023 RESID 174 (A): -3.636 -0.078 -1.536 -1.624 2.140 0.011 RESID 175 (T): -3.850 -0.201 -0.897 0.309 1.436 0.026 RESID 176 (R): 3.036 -0.261 0.218 -0.360 1.325 0.388 RESID 177 (T): 0.346 -0.215 -0.244 0.212 0.722 0.549 RESID 178 (Q): -1.080 -0.211 0.873 0.039 0.315 -0.110 RESID 179 (A): 1.526 -0.138 -1.928 0.349 -0.268 0.269 RESID 180 (Q): -0.788 0.056 0.864 -0.384 -0.791 -0.504 RESID 181 (E): -1.008 0.017 0.143 -0.152 0.289 0.003 RESID 182 (A): -0.991 0.155 1.549 -0.019 -0.140 -0.232 RESID 183 (V): -3.029 -0.118 -0.930 -0.464 -0.543 -0.133 RESID 184 (A): -0.238 0.002 0.622 -0.475 -0.275 -0.546 RESID 185 (K): -1.142 -0.048 -0.277 0.132 0.177 -0.552 RESID 186 (E): -0.693 -0.120 -1.384 0.312 0.189 -0.523 RESID 187 (K): -0.997 -0.199 ----- 0.740 0.294 -0.146 RESID 188 (P): ----- -0.127 -1.490 -0.240 0.059 ----- RESID 189 (G): -1.578 ----- -0.185 -0.292 ----- 0.015 RESID 190 (L): -1.664 -0.659 -0.300 0.114 -1.378 -0.147 RESID 191 (V): 2.973 0.124 -0.436 -0.396 -0.251 -0.747 RESID 192 (L): 1.303 -0.321 0.581 0.634 -4.017 -0.388 RESID 193 (A): -1.281 -0.280 -0.224 0.764 -0.574 0.184 RESID 194 (D): 3.539 0.013 -3.220 -0.037 -0.266 0.375 RESID 195 (I): -2.961 -0.184 -0.272 3.563 0.679 1.306 RESID 196 (Q): -0.177 0.150 -0.608 1.113 0.229 0.016 RESID 197 (L): 2.460 0.129 2.524 1.509 -4.994 -0.780 RESID 198 (A): -5.304 -0.060 0.393 2.491 1.442 -1.355 RESID 199 (D): -4.010 0.129 -0.189 -1.528 -1.027 0.520 RESID 200 (G): -0.397 ----- 0.222 -0.131 ----- -0.469 RESID 201 (S): 0.635 -0.228 -1.941 1.718 -0.681 -0.117 RESID 202 (S): -6.065 0.206 1.333 -3.484 0.761 0.406 RESID 203 (G): 5.020 ----- 0.393 -0.800 ----- 2.108 RESID 204 (I): -1.517 -0.209 0.751 1.126 0.438 0.193 RESID 205 (D): -1.183 -0.023 -0.473 -0.082 -0.967 -1.133 RESID 206 (A): -3.015 0.345 -0.425 -0.765 -0.122 0.631 RESID 207 (V): -1.492 -0.004 -0.662 0.524 0.040 -0.178 RESID 208 (E): 1.981 0.046 1.410 0.417 -0.197 -0.307 RESID 209 (D): 0.445 -0.120 1.558 0.117 -0.395 0.756 RESID 210 (I): 2.829 0.035 -0.347 1.355 0.628 0.214 RESID 211 (L): 1.416 0.439 -4.468 -0.487 -0.436 0.532 RESID 212 (G): -0.158 ----- -0.306 0.108 ----- -0.192 RESID 213 (Q): -0.810 -0.100 -0.768 0.113 0.963 0.295 RESID 214 (F): 0.732 -0.063 -1.047 0.044 0.472 0.634 RESID 215 (D): -1.237 -0.145 0.797 1.238 0.848 -0.222 RESID 216 (V): -0.935 0.497 ----- -0.523 0.813 -1.015 RESID 217 (P): ----- -0.168 0.182 0.039 -0.543 ----- RESID 218 (V): -1.570 0.044 -0.227 -1.586 0.895 -0.353 RESID 219 (I): 1.936 -0.214 1.204 -0.405 -0.165 0.031 RESID 220 (F): -0.425 0.024 -0.051 2.160 2.338 -1.335 RESID 221 (I): -1.017 0.161 -0.142 0.027 -0.034 0.200 RESID 222 (T): -4.645 0.498 -0.753 -0.943 -1.569 -0.797 RESID 223 (A): 6.053 -0.004 -0.097 0.719 0.334 0.808 RESID 224 (Y): 1.554 0.380 ----- 0.483 1.014 2.325 RESID 225 (P): ----- -0.363 0.042 -0.059 0.355 ----- RESID 226 (E): 4.360 -0.066 1.213 0.956 -1.022 1.406 RESID 227 (R): 0.236 -0.177 0.258 1.094 -1.022 0.299 RESID 228 (L): -1.926 -0.090 -1.201 -0.679 0.377 -0.018 RESID 229 (L): 0.391 0.179 0.903 -0.897 0.538 -0.510 RESID 230 (T): -3.401 -0.073 2.366 -0.455 -0.296 -0.458 RESID 231 (G): -2.915 ----- -0.849 0.420 ----- 0.028 RESID 232 (D): 1.372 0.310 -0.866 -1.434 0.035 -0.526 RESID 233 (R): -2.011 0.269 ----- -1.394 1.332 -0.259 RESID 234 (P): ----- -0.088 0.528 0.260 -0.120 ----- RESID 235 (E): 2.271 0.008 ----- 0.032 -0.343 0.188 RESID 236 (P): ----- 0.247 -0.696 -0.551 -0.333 ----- RESID 237 (T): 1.688 -0.134 -0.121 0.514 0.232 -0.469 RESID 238 (Y): -0.749 0.292 0.029 -0.793 0.851 0.227 RESID 239 (L): 0.909 -0.230 -0.971 0.717 0.452 0.045 RESID 240 (V): 1.164 -0.174 -0.418 0.043 0.452 0.362 RESID 241 (T): -3.158 -0.158 0.548 0.133 -0.432 -0.464 RESID 242 (K): -3.436 -0.468 ----- -0.439 2.029 -0.746 RESID 243 (P): ----- 0.190 0.319 -0.559 2.312 ----- RESID 244 (F): -1.840 0.428 -0.070 -1.643 1.529 0.536 RESID 245 (Q): -0.527 0.069 1.186 -1.055 -0.676 0.138 RESID 246 (E): 0.303 -0.266 0.376 0.753 0.353 0.230 RESID 247 (S): -1.030 -0.244 -0.077 -0.402 -1.011 0.441 RESID 248 (T): -0.715 0.007 0.511 -1.139 0.183 -0.211 RESID 249 (V): 1.684 -0.270 -0.737 1.257 0.565 -0.726 RESID 250 (R): -0.994 -0.138 -0.435 1.309 0.845 -0.025 RESID 251 (T): -1.231 -0.111 -0.740 -0.456 0.587 -0.033 RESID 252 (T): -0.232 0.015 -1.023 0.969 -0.729 -0.074 RESID 253 (I): -0.755 -0.251 -0.888 0.870 0.068 -0.085 RESID 254 (S): -2.069 -0.166 0.085 1.189 -0.170 -0.362 RESID 255 (Q): -0.354 -0.189 -0.678 0.949 0.544 0.721 RESID 256 (A): -1.851 0.271 0.450 -0.266 0.413 -0.209 RESID 257 (L): -4.053 0.034 -0.605 -1.527 -0.303 -0.346 RESID 258 (F): 1.379 -0.013 0.962 0.390 -0.425 0.237 RESID 259 (F): -0.433 0.097 1.663 0.546 0.836 0.667 RESID 260 (Q): -4.201 -0.061 0.580 0.657 0.730 -0.626 RESID 261 (N): -5.878 0.271 -0.934 0.000 -0.022 -0.080 RESID 262 (S): -0.728 0.472 ----- -5.339 1.647 -0.431 RESID 263 (P): ----- 0.111 0.012 -1.171 0.355 ----- RESID 264 (T): 3.520 -0.124 1.526 0.540 0.195 0.312 RESID 265 (A): -0.672 -0.259 0.424 0.382 0.953 -0.208 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 118 Average Difference: 0.348 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 135 Average Difference: -0.002 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.534 ppm Count: 119 Average Difference: 0.184 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 127 Average Difference: -0.054 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 119 Average Difference: -0.128 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 118 Average Difference: -0.069 +/- 0.654 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.344 0.028 RESID 139 (A): C 177.850 177.850 177.294 0.556 RESID 139 (A): CA 52.408 52.408 52.425 -0.017 RESID 139 (A): CB 19.579 19.579 18.388 1.191 RESID 140 (M): N 120.049 120.049 122.027 -1.978 RESID 140 (M): HA 4.421 4.421 4.592 -0.171 RESID 140 (M): C 176.756 176.756 176.171 0.585 RESID 140 (M): CA 56.070 56.070 54.722 1.348 RESID 140 (M): CB 32.650 32.650 33.511 -0.861 RESID 140 (M): H 8.572 8.572 8.778 -0.206 RESID 141 (G): N 111.347 111.347 108.629 2.718 RESID 141 (G): C 173.854 173.854 173.161 0.693 RESID 141 (G): CA 45.331 45.331 44.272 1.059 RESID 141 (G): H 8.515 8.515 7.921 0.594 RESID 142 (S): N 116.088 116.088 115.946 0.142 RESID 142 (S): HA 4.741 4.741 4.833 -0.092 RESID 142 (S): C 174.411 174.411 174.606 -0.195 RESID 142 (S): CA 58.188 58.188 57.686 0.502 RESID 142 (S): CB 64.751 64.751 63.522 1.229 RESID 142 (S): H 7.980 7.980 8.333 -0.353 RESID 143 (T): N 123.817 123.817 122.289 1.528 RESID 143 (T): HA 4.594 4.594 4.384 0.210 RESID 143 (T): C 171.685 171.685 174.543 -2.858 RESID 143 (T): CA 61.526 61.526 62.170 -0.644 RESID 143 (T): CB 69.918 69.918 69.452 0.466 RESID 143 (T): H 10.544 10.544 8.137 2.407 RESID 144 (N): N 121.522 121.522 125.991 -4.469 RESID 144 (N): HA 5.129 5.129 4.679 0.450 RESID 144 (N): C 174.936 174.936 173.845 1.091 RESID 144 (N): CA 51.150 51.150 52.785 -1.635 RESID 144 (N): CB 38.750 38.750 38.697 0.053 RESID 144 (N): H 8.838 8.838 8.820 0.018 RESID 145 (V): N 124.198 124.198 120.677 3.521 RESID 145 (V): HA 4.600 4.600 4.876 -0.276 RESID 145 (V): C 175.930 175.930 175.341 0.589 RESID 145 (V): CA 62.186 62.186 60.464 1.722 RESID 145 (V): CB 34.662 34.662 34.442 0.220 RESID 145 (V): H 9.008 9.008 8.705 0.303 RESID 146 (L): N 131.305 131.305 129.972 1.333 RESID 146 (L): HA 4.951 4.951 4.939 0.012 RESID 146 (L): C 173.573 173.573 174.803 -1.230 RESID 146 (L): CA 53.505 53.505 53.620 -0.115 RESID 146 (L): CB 44.500 44.500 43.498 1.002 RESID 146 (L): H 8.785 8.785 8.822 -0.037 RESID 147 (I): N 127.623 127.623 128.544 -0.921 RESID 147 (I): HA 4.497 4.497 4.386 0.111 RESID 147 (I): C 174.228 174.228 174.931 -0.703 RESID 147 (I): CA 61.109 61.109 60.794 0.315 RESID 147 (I): CB 40.243 40.243 38.012 2.231 RESID 147 (I): H 8.198 8.198 9.041 -0.843 RESID 148 (I): N 128.919 128.919 129.580 -0.661 RESID 148 (I): HA 4.957 4.957 4.742 0.215 RESID 148 (I): C 174.672 174.672 174.583 0.089 RESID 148 (I): CA 59.822 59.822 60.699 -0.877 RESID 148 (I): CB 38.309 38.309 37.611 0.697 RESID 148 (I): H 9.375 9.375 9.078 0.297 RESID 149 (E): N 126.260 126.260 127.382 -1.122 RESID 149 (E): HA 4.196 4.196 4.638 -0.442 RESID 149 (E): C 173.474 173.474 174.701 -1.227 RESID 149 (E): CA 57.720 57.720 55.404 2.316 RESID 149 (E): CB 30.857 30.857 32.881 -2.024 RESID 149 (E): H 8.396 8.396 8.137 0.259 RESID 150 (D): N 124.627 124.627 126.866 -2.239 RESID 150 (D): HA 4.698 4.698 4.513 0.185 RESID 150 (D): C 175.705 175.705 176.986 -1.281 RESID 150 (D): CA 54.449 54.449 55.827 -1.378 RESID 150 (D): CB 42.112 42.112 41.835 0.277 RESID 150 (D): H 8.983 8.983 8.719 0.264 RESID 151 (E): N 127.248 127.248 120.254 6.994 RESID 151 (E): HA 4.805 4.805 4.592 0.213 RESID 151 (E): CA 54.820 54.820 54.331 0.489 RESID 151 (E): CB 29.553 29.553 29.932 -0.379 RESID 151 (E): H 10.377 10.377 8.363 2.014 RESID 152 (P): HA 4.438 4.438 4.257 0.181 RESID 152 (P): C 178.672 178.672 178.240 0.432 RESID 152 (P): CA 65.091 65.091 65.501 -0.410 RESID 152 (P): CB 32.596 32.596 31.820 0.776 RESID 153 (L): N 116.564 116.564 118.142 -1.578 RESID 153 (L): HA 4.163 4.163 4.060 0.103 RESID 153 (L): C 180.216 180.216 179.159 1.057 RESID 153 (L): CA 58.354 58.354 58.201 0.153 RESID 153 (L): CB 41.717 41.717 41.059 0.658 RESID 153 (L): H 8.896 8.896 7.950 0.946 RESID 154 (I): N 117.753 117.753 118.193 -0.440 RESID 154 (I): HA 4.078 4.078 3.841 0.237 RESID 154 (I): C 177.900 177.900 178.560 -0.660 RESID 154 (I): CA 62.874 62.874 64.524 -1.650 RESID 154 (I): CB 36.800 36.800 37.582 -0.782 RESID 154 (I): H 7.110 7.110 7.830 -0.720 RESID 155 (S): N 115.948 115.948 116.798 -0.850 RESID 155 (S): HA 3.817 3.817 4.145 -0.328 RESID 155 (S): C 176.890 176.890 176.875 0.015 RESID 155 (S): CA 62.662 62.662 61.871 0.791 RESID 155 (S): CB 62.218 62.218 62.902 -0.684 RESID 155 (S): H 8.648 8.648 8.444 0.204 RESID 156 (M): N 118.403 118.403 120.971 -2.568 RESID 156 (M): HA 4.218 4.218 4.504 -0.286 RESID 156 (M): C 177.999 177.999 178.630 -0.631 RESID 156 (M): CA 59.139 59.139 59.089 0.050 RESID 156 (M): CB 33.131 33.131 32.568 0.563 RESID 156 (M): H 8.511 8.511 8.489 0.022 RESID 157 (Q): N 120.125 120.125 120.596 -0.471 RESID 157 (Q): HA 4.214 4.214 4.130 0.084 RESID 157 (Q): C 179.832 179.832 178.443 1.389 RESID 157 (Q): CA 59.096 59.096 58.953 0.143 RESID 157 (Q): CB 28.500 28.500 28.221 0.279 RESID 157 (Q): H 7.428 7.428 7.868 -0.440 RESID 158 (L): N 119.948 119.948 119.665 0.283 RESID 158 (L): HA 4.010 4.010 3.937 0.073 RESID 158 (L): C 178.184 178.184 179.026 -0.842 RESID 158 (L): CA 57.949 57.949 57.821 0.128 RESID 158 (L): CB 42.155 42.155 41.525 0.630 RESID 158 (L): H 8.605 8.605 8.481 0.124 RESID 159 (E): N 121.338 121.338 119.891 1.447 RESID 159 (E): HA 3.649 3.649 3.887 -0.238 RESID 159 (E): C 178.262 178.262 179.065 -0.803 RESID 159 (E): CA 60.368 60.368 59.877 0.491 RESID 159 (E): CB 29.903 29.903 29.297 0.605 RESID 159 (E): H 8.958 8.958 8.437 0.521 RESID 160 (D): N 118.294 118.294 120.118 -1.824 RESID 160 (D): HA 4.345 4.345 4.444 -0.099 RESID 160 (D): C 179.444 179.444 178.649 0.795 RESID 160 (D): CA 57.459 57.459 57.105 0.354 RESID 160 (D): CB 40.550 40.550 40.939 -0.389 RESID 160 (D): H 8.141 8.141 8.158 -0.017 RESID 161 (L): N 122.359 122.359 121.142 1.217 RESID 161 (L): HA 4.121 4.121 3.927 0.194 RESID 161 (L): C 180.241 180.241 178.825 1.416 RESID 161 (L): CA 58.595 58.595 58.087 0.507 RESID 161 (L): CB 42.630 42.630 42.256 0.374 RESID 161 (L): H 8.103 8.103 8.057 0.046 RESID 162 (V): N 120.495 120.495 117.488 3.007 RESID 162 (V): HA 3.450 3.450 3.650 -0.200 RESID 162 (V): C 178.671 178.671 177.377 1.294 RESID 162 (V): CA 67.731 67.731 65.292 2.439 RESID 162 (V): CB 31.807 31.807 31.862 -0.055 RESID 162 (V): H 8.832 8.832 8.331 0.501 RESID 163 (R): N 119.183 119.183 120.716 -1.533 RESID 163 (R): HA 4.525 4.525 4.422 0.103 RESID 163 (R): C 166.849 166.849 179.114 -12.265 RESID 163 (R): CA 59.766 59.766 59.480 0.286 RESID 163 (R): CB 30.068 30.068 30.026 0.042 RESID 163 (R): H 8.540 8.540 8.174 0.366 RESID 164 (S): N 118.241 118.241 116.200 2.041 RESID 164 (S): HA 4.327 4.327 4.306 0.021 RESID 164 (S): C 175.629 175.629 175.955 -0.326 RESID 164 (S): CA 61.533 61.533 61.490 0.043 RESID 164 (S): CB 62.569 62.569 63.072 -0.503 RESID 164 (S): H 8.370 8.370 8.242 0.128 RESID 165 (L): N 121.488 121.488 119.128 2.360 RESID 165 (L): HA 4.292 4.292 4.390 -0.098 RESID 165 (L): C 176.511 176.511 176.839 -0.328 RESID 165 (L): CA 54.762 54.762 54.959 -0.197 RESID 165 (L): CB 43.578 43.578 41.828 1.750 RESID 165 (L): H 7.284 7.284 7.294 -0.010 RESID 166 (G): N 106.004 106.004 105.699 0.305 RESID 166 (G): C 173.663 173.663 174.028 -0.365 RESID 166 (G): CA 44.759 44.759 45.437 -0.678 RESID 166 (G): H 7.894 7.894 7.905 -0.011 RESID 167 (H): N 119.094 119.094 117.982 1.112 RESID 167 (H): HA 5.035 5.035 4.954 0.081 RESID 167 (H): C 174.072 174.072 173.468 0.604 RESID 167 (H): CA 55.259 55.259 55.395 -0.136 RESID 167 (H): CB 32.622 32.622 32.782 -0.160 RESID 167 (H): H 7.023 7.023 7.880 -0.857 RESID 168 (D): N 118.751 118.751 119.473 -0.722 RESID 168 (D): HA 5.031 5.031 5.009 0.022 RESID 168 (D): C 175.156 175.156 175.000 0.156 RESID 168 (D): CA 52.554 52.554 51.929 0.625 RESID 168 (D): CB 44.032 44.032 44.220 -0.188 RESID 168 (D): H 8.507 8.507 8.742 -0.235 RESID 169 (I): N 120.694 120.694 120.420 0.274 RESID 169 (I): HA 4.634 4.634 4.485 0.149 RESID 169 (I): C 176.435 176.435 176.102 0.333 RESID 169 (I): CA 58.223 58.223 59.597 -1.374 RESID 169 (I): CB 37.254 37.254 37.736 -0.482 RESID 169 (I): H 8.907 8.907 8.459 0.448 RESID 170 (A): N 131.903 131.903 129.765 2.138 RESID 170 (A): HA 4.232 4.232 4.829 -0.597 RESID 170 (A): C 177.231 177.231 177.199 0.032 RESID 170 (A): CA 52.666 52.666 52.613 0.053 RESID 170 (A): CB 19.713 19.713 20.472 -0.759 RESID 170 (A): H 9.123 9.123 8.828 0.295 RESID 171 (G): N 102.879 102.879 103.657 -0.778 RESID 171 (G): C 170.564 170.564 171.569 -1.005 RESID 171 (G): CA 44.739 44.739 44.965 -0.227 RESID 171 (G): H 7.147 7.147 7.360 -0.213 RESID 172 (T): N 112.386 112.386 112.494 -0.108 RESID 172 (T): HA 5.365 5.365 5.405 -0.040 RESID 172 (T): C 173.404 173.404 173.538 -0.134 RESID 172 (T): CA 59.777 59.777 59.873 -0.096 RESID 172 (T): CB 70.548 70.548 71.051 -0.503 RESID 172 (T): H 8.192 8.192 8.278 -0.086 RESID 173 (A): N 124.898 124.898 127.551 -2.653 RESID 173 (A): HA 4.742 4.742 4.753 -0.011 RESID 173 (A): C 174.821 174.821 175.679 -0.858 RESID 173 (A): CA 50.742 50.742 51.499 -0.757 RESID 173 (A): CB 22.414 22.414 21.530 0.883 RESID 173 (A): H 8.978 8.978 8.947 0.031 RESID 174 (A): N 120.742 120.742 124.441 -3.699 RESID 174 (A): HA 4.311 4.311 4.355 -0.044 RESID 174 (A): C 175.031 175.031 176.620 -1.589 RESID 174 (A): CA 51.389 51.389 53.578 -2.189 RESID 174 (A): CB 21.526 21.526 19.150 2.376 RESID 174 (A): H 8.696 8.696 8.679 0.017 RESID 175 (T): N 103.075 103.075 106.605 -3.530 RESID 175 (T): HA 4.440 4.440 4.654 -0.214 RESID 175 (T): C 173.587 173.587 174.526 -0.939 RESID 175 (T): CA 59.317 59.317 58.858 0.459 RESID 175 (T): CB 73.424 73.424 72.095 1.329 RESID 175 (T): H 7.169 7.169 7.159 0.010 RESID 176 (R): N 124.671 124.671 121.348 3.323 RESID 176 (R): HA 3.797 3.797 4.086 -0.289 RESID 176 (R): C 177.830 177.830 177.610 0.220 RESID 176 (R): CA 59.852 59.852 60.522 -0.670 RESID 176 (R): CB 31.614 31.614 30.373 1.241 RESID 176 (R): H 8.790 8.790 8.296 0.494 RESID 177 (T): N 116.553 116.553 115.547 1.006 RESID 177 (T): HA 3.931 3.931 3.968 -0.037 RESID 177 (T): C 176.711 176.711 176.990 -0.279 RESID 177 (T): CA 66.718 66.718 67.082 -0.364 RESID 177 (T): CB 68.840 68.840 68.148 0.692 RESID 177 (T): H 8.855 8.855 8.352 0.503 RESID 178 (Q): N 119.534 119.534 120.885 -1.351 RESID 178 (Q): HA 4.184 4.184 4.324 -0.140 RESID 178 (Q): C 179.349 179.349 178.204 1.145 RESID 178 (Q): CA 58.844 58.844 58.721 0.123 RESID 178 (Q): CB 28.925 28.925 28.631 0.294 RESID 178 (Q): H 7.977 7.977 7.730 0.247 RESID 179 (A): N 124.380 124.380 123.120 1.260 RESID 179 (A): HA 3.844 3.844 4.001 -0.157 RESID 179 (A): C 177.875 177.875 179.735 -1.860 RESID 179 (A): CA 55.636 55.636 55.292 0.344 RESID 179 (A): CB 17.738 17.738 17.991 -0.253 RESID 179 (A): H 8.059 8.059 7.769 0.290 RESID 180 (Q): N 117.680 117.680 117.752 -0.072 RESID 180 (Q): HA 3.967 3.967 3.899 0.068 RESID 180 (Q): C 179.868 179.868 178.955 0.913 RESID 180 (Q): CA 58.799 58.799 59.178 -0.379 RESID 180 (Q): CB 27.969 27.969 28.695 -0.726 RESID 180 (Q): H 7.906 7.906 8.227 -0.321 RESID 181 (E): N 119.073 119.073 120.260 -1.187 RESID 181 (E): HA 4.017 4.017 4.043 -0.026 RESID 181 (E): C 179.128 179.128 178.913 0.215 RESID 181 (E): CA 58.951 58.951 59.079 -0.128 RESID 181 (E): CB 29.706 29.706 29.462 0.244 RESID 181 (E): H 8.000 8.000 7.908 0.092 RESID 182 (A): N 121.523 121.523 122.859 -1.336 RESID 182 (A): HA 4.178 4.178 4.046 0.132 RESID 182 (A): C 181.080 181.080 179.333 1.747 RESID 182 (A): CA 55.304 55.304 55.456 -0.152 RESID 182 (A): CB 18.519 18.519 18.525 -0.006 RESID 182 (A): H 8.129 8.129 8.423 -0.294 RESID 183 (V): N 115.121 115.121 117.998 -2.877 RESID 183 (V): HA 4.338 4.338 4.446 -0.108 RESID 183 (V): C 176.212 176.212 177.264 -1.052 RESID 183 (V): CA 63.837 63.837 64.281 -0.444 RESID 183 (V): CB 31.623 31.623 31.556 0.067 RESID 183 (V): H 7.878 7.878 8.086 -0.208 RESID 184 (A): N 120.894 120.894 121.548 -0.654 RESID 184 (A): HA 4.192 4.192 4.201 -0.009 RESID 184 (A): C 179.232 179.232 178.987 0.245 RESID 184 (A): CA 53.883 53.883 54.237 -0.354 RESID 184 (A): CB 18.519 18.519 18.875 -0.356 RESID 184 (A): H 7.390 7.390 7.832 -0.442 RESID 185 (K): N 116.551 116.551 117.516 -0.965 RESID 185 (K): HA 4.228 4.228 4.310 -0.082 RESID 185 (K): C 176.737 176.737 177.112 -0.375 RESID 185 (K): CA 57.988 57.988 57.387 0.601 RESID 185 (K): CB 33.779 33.779 33.359 0.420 RESID 185 (K): H 7.263 7.263 7.872 -0.609 RESID 186 (E): N 119.167 119.167 119.552 -0.385 RESID 186 (E): HA 4.298 4.298 4.446 -0.148 RESID 186 (E): C 173.007 173.007 173.987 -0.980 RESID 186 (E): CA 55.551 55.551 55.331 0.220 RESID 186 (E): CB 32.828 32.828 32.797 0.031 RESID 186 (E): H 7.798 7.798 8.231 -0.433 RESID 187 (K): N 126.758 126.758 127.648 -0.890 RESID 187 (K): HA 4.107 4.107 4.293 -0.186 RESID 187 (K): CA 54.033 54.033 53.255 0.778 RESID 187 (K): CB 32.495 32.495 32.170 0.325 RESID 187 (K): H 8.374 8.374 8.508 -0.134 RESID 188 (P): HA 4.513 4.513 4.653 -0.140 RESID 188 (P): C 175.011 175.011 176.445 -1.434 RESID 188 (P): CA 62.047 62.047 62.276 -0.229 RESID 188 (P): CB 32.894 32.894 32.897 -0.003 RESID 189 (G): N 106.410 106.410 107.246 -0.836 RESID 189 (G): C 172.966 172.966 173.290 -0.324 RESID 189 (G): CA 44.584 44.584 44.699 -0.115 RESID 189 (G): H 8.805 8.805 8.803 0.002 RESID 190 (L): N 117.555 117.555 119.944 -2.389 RESID 190 (L): HA 4.451 4.451 4.912 -0.461 RESID 190 (L): C 173.638 173.638 173.971 -0.333 RESID 190 (L): CA 54.929 54.929 54.821 0.108 RESID 190 (L): CB 44.702 44.702 45.594 -0.892 RESID 190 (L): H 7.198 7.198 7.281 -0.083 RESID 191 (V): N 126.262 126.262 122.559 3.703 RESID 191 (V): HA 4.893 4.893 4.756 0.137 RESID 191 (V): C 173.150 173.150 173.419 -0.269 RESID 191 (V): CA 60.780 60.780 60.815 -0.035 RESID 191 (V): CB 35.013 35.013 35.372 -0.359 RESID 191 (V): H 8.219 8.219 8.847 -0.628 RESID 192 (L): N 128.115 128.115 126.758 1.357 RESID 192 (L): HA 5.109 5.109 5.500 -0.391 RESID 192 (L): C 175.079 175.079 174.193 0.886 RESID 192 (L): CA 53.229 53.229 52.545 0.684 RESID 192 (L): CB 41.659 41.659 45.685 -4.026 RESID 192 (L): H 8.764 8.764 9.102 -0.338 RESID 193 (A): N 125.628 125.628 127.189 -1.561 RESID 193 (A): HA 5.128 5.128 5.343 -0.215 RESID 193 (A): C 174.921 174.921 175.145 -0.224 RESID 193 (A): CA 51.887 51.887 51.110 0.777 RESID 193 (A): CB 22.181 22.181 22.800 -0.619 RESID 193 (A): H 8.931 8.931 8.434 0.497 RESID 194 (D): N 124.084 124.084 120.112 3.972 RESID 194 (D): HA 5.387 5.387 5.331 0.056 RESID 194 (D): C 173.671 173.671 176.982 -3.311 RESID 194 (D): CA 52.041 52.041 52.097 -0.056 RESID 194 (D): CB 44.040 44.040 44.397 -0.357 RESID 194 (D): H 8.505 8.505 8.073 0.432 RESID 195 (I): N 117.147 117.147 119.328 -2.181 RESID 195 (I): HA 4.068 4.068 4.190 -0.122 RESID 195 (I): C 176.745 176.745 176.604 0.141 RESID 195 (I): CA 65.553 65.553 61.447 4.106 RESID 195 (I): CB 39.109 39.109 38.344 0.765 RESID 195 (I): H 9.353 9.353 8.169 1.184 RESID 196 (Q): N 121.376 121.376 121.982 -0.606 RESID 196 (Q): HA 4.553 4.553 4.416 0.137 RESID 196 (Q): C 174.436 174.436 174.509 -0.073 RESID 196 (Q): CA 56.069 56.069 55.376 0.693 RESID 196 (Q): CB 28.371 28.371 28.419 -0.048 RESID 196 (Q): H 8.454 8.454 8.697 -0.243 RESID 197 (L): N 127.637 127.637 124.982 2.655 RESID 197 (L): HA 4.655 4.655 4.814 -0.159 RESID 197 (L): C 180.172 180.172 177.679 2.493 RESID 197 (L): CA 54.928 54.928 53.145 1.783 RESID 197 (L): CB 38.236 38.236 44.034 -5.798 RESID 197 (L): H 7.751 7.751 8.020 -0.269 RESID 198 (A): N 119.033 119.033 126.293 -7.260 RESID 198 (A): HA 4.112 4.112 4.099 0.013 RESID 198 (A): C 178.275 178.275 178.282 -0.007 RESID 198 (A): CA 56.750 56.750 55.052 1.698 RESID 198 (A): CB 20.333 20.333 18.895 1.438 RESID 198 (A): H 7.753 7.753 8.983 -1.230 RESID 199 (D): N 113.794 113.794 117.143 -3.349 RESID 199 (D): HA 4.746 4.746 4.553 0.193 RESID 199 (D): C 177.074 177.074 177.205 -0.131 RESID 199 (D): CA 52.247 52.247 54.095 -1.848 RESID 199 (D): CB 40.258 40.258 41.390 -1.132 RESID 199 (D): H 8.590 8.590 8.218 0.372 RESID 200 (G): N 107.706 107.706 107.223 0.483 RESID 200 (G): C 174.375 174.375 174.071 0.304 RESID 200 (G): CA 45.253 45.253 45.050 0.203 RESID 200 (G): H 7.755 7.755 8.081 -0.326 RESID 201 (S): N 115.397 115.397 114.814 0.583 RESID 201 (S): HA 4.333 4.333 4.596 -0.263 RESID 201 (S): C 172.199 172.199 173.866 -1.667 RESID 201 (S): CA 58.962 58.962 57.484 1.478 RESID 201 (S): CB 64.008 64.008 65.369 -1.361 RESID 201 (S): H 7.837 7.837 7.470 0.367 RESID 202 (S): N 111.618 111.618 116.915 -5.297 RESID 202 (S): HA 5.530 5.530 5.142 0.388 RESID 202 (S): C 177.991 177.991 176.595 1.396 RESID 202 (S): CA 54.380 54.380 56.154 -1.774 RESID 202 (S): CB 64.986 64.986 64.662 0.325 RESID 202 (S): H 8.845 8.845 8.545 0.300 RESID 203 (G): N 118.568 118.568 115.128 3.440 RESID 203 (G): C 176.129 176.129 175.855 0.274 RESID 203 (G): CA 46.211 46.211 46.932 -0.721 RESID 203 (G): H 11.030 11.030 8.619 2.411 RESID 204 (I): N 119.896 119.896 121.390 -1.494 RESID 204 (I): HA 3.749 3.749 3.912 -0.163 RESID 204 (I): C 177.985 177.985 177.191 0.794 RESID 204 (I): CA 66.116 66.116 65.317 0.799 RESID 204 (I): CB 38.216 38.216 37.734 0.482 RESID 204 (I): H 8.056 8.056 7.664 0.392 RESID 205 (D): N 119.187 119.187 120.548 -1.361 RESID 205 (D): HA 4.386 4.386 4.576 -0.190 RESID 205 (D): C 177.677 177.677 178.617 -0.940 RESID 205 (D): CA 57.136 57.136 58.561 -1.425 RESID 205 (D): CB 39.672 39.672 40.392 -0.720 RESID 205 (D): H 6.743 6.743 7.858 -1.115 RESID 206 (A): N 119.203 119.203 122.858 -3.655 RESID 206 (A): HA 4.390 4.390 4.377 0.013 RESID 206 (A): C 179.159 179.159 179.605 -0.446 RESID 206 (A): CA 54.400 54.400 54.876 -0.476 RESID 206 (A): CB 18.530 18.530 18.732 -0.202 RESID 206 (A): H 8.046 8.046 7.631 0.415 RESID 207 (V): N 117.439 117.439 118.713 -1.274 RESID 207 (V): HA 3.448 3.448 3.593 -0.145 RESID 207 (V): C 177.561 177.561 178.352 -0.791 RESID 207 (V): CA 67.581 67.581 66.436 1.145 RESID 207 (V): CB 31.701 31.701 30.954 0.747 RESID 207 (V): H 8.143 8.143 8.242 -0.099 RESID 208 (E): N 121.267 121.267 120.034 1.233 RESID 208 (E): HA 3.960 3.960 3.949 0.011 RESID 208 (E): C 180.253 180.253 179.176 1.077 RESID 208 (E): CA 60.142 60.142 59.678 0.464 RESID 208 (E): CB 28.984 28.984 29.255 -0.271 RESID 208 (E): H 8.269 8.269 8.682 -0.413 RESID 209 (D): N 120.452 120.452 119.910 0.542 RESID 209 (D): HA 4.225 4.225 4.376 -0.151 RESID 209 (D): C 179.720 179.720 178.870 0.850 RESID 209 (D): CA 57.255 57.255 56.984 0.271 RESID 209 (D): CB 40.434 40.434 40.403 0.031 RESID 209 (D): H 8.406 8.406 7.738 0.668 RESID 210 (I): N 122.144 122.144 120.812 1.332 RESID 210 (I): HA 3.484 3.484 3.472 0.012 RESID 210 (I): C 177.600 177.600 177.485 0.115 RESID 210 (I): CA 66.071 66.071 64.867 1.204 RESID 210 (I): CB 38.759 38.759 38.041 0.718 RESID 210 (I): H 7.691 7.691 7.543 0.148 RESID 211 (L): N 119.458 119.458 116.994 2.464 RESID 211 (L): HA 4.912 4.912 4.514 0.398 RESID 211 (L): C 174.437 174.437 178.656 -4.219 RESID 211 (L): CA 56.148 56.148 56.310 -0.162 RESID 211 (L): CB 41.300 41.300 41.754 -0.454 RESID 211 (L): H 8.921 8.921 8.370 0.551 RESID 212 (G): N 104.269 104.269 104.229 0.040 RESID 212 (G): C 174.184 174.184 174.450 -0.266 RESID 212 (G): CA 45.883 45.883 45.543 0.340 RESID 212 (G): H 7.728 7.728 7.476 0.252 RESID 213 (Q): N 118.283 118.283 118.870 -0.587 RESID 213 (Q): HA 4.262 4.262 4.273 -0.011 RESID 213 (Q): C 175.443 175.443 175.508 -0.065 RESID 213 (Q): CA 56.735 56.735 56.612 0.123 RESID 213 (Q): CB 31.736 31.736 29.958 1.778 RESID 213 (Q): H 7.829 7.829 7.616 0.213 RESID 214 (F): N 117.348 117.348 116.899 0.449 RESID 214 (F): HA 4.784 4.784 4.896 -0.112 RESID 214 (F): C 172.379 172.379 174.044 -1.665 RESID 214 (F): CA 55.637 55.637 55.859 -0.222 RESID 214 (F): CB 41.110 41.110 41.009 0.101 RESID 214 (F): H 8.333 8.333 7.814 0.519 RESID 215 (D): N 118.416 118.416 119.586 -1.170 RESID 215 (D): HA 4.744 4.744 4.878 -0.134 RESID 215 (D): C 175.595 175.595 175.153 0.442 RESID 215 (D): CA 54.144 54.144 53.212 0.932 RESID 215 (D): CB 41.347 41.347 40.381 0.966 RESID 215 (D): H 8.277 8.277 8.623 -0.346 RESID 216 (V): N 121.240 121.240 122.463 -1.223 RESID 216 (V): HA 4.724 4.724 4.321 0.403 RESID 216 (V): CA 57.710 57.710 58.648 -0.938 RESID 216 (V): CB 34.908 34.908 34.617 0.291 RESID 216 (V): H 6.952 6.952 7.964 -1.012 RESID 217 (P): HA 4.573 4.573 4.624 -0.051 RESID 217 (P): C 175.090 175.090 175.440 -0.350 RESID 217 (P): CA 62.826 62.826 62.819 0.007 RESID 217 (P): CB 31.918 31.918 32.393 -0.475 RESID 218 (V): N 120.582 120.582 121.462 -0.880 RESID 218 (V): HA 4.817 4.817 4.660 0.157 RESID 218 (V): C 174.878 174.878 174.945 -0.067 RESID 218 (V): CA 59.860 59.860 61.244 -1.384 RESID 218 (V): CB 35.950 35.950 34.806 1.145 RESID 218 (V): H 8.107 8.107 8.268 -0.161 RESID 219 (I): N 125.822 125.822 124.590 1.232 RESID 219 (I): HA 4.440 4.440 4.602 -0.162 RESID 219 (I): C 175.690 175.690 174.619 1.071 RESID 219 (I): CA 59.507 59.507 59.925 -0.418 RESID 219 (I): CB 40.480 40.480 40.264 0.216 RESID 219 (I): H 8.845 8.845 8.774 0.071 RESID 220 (F): N 126.126 126.126 127.129 -1.003 RESID 220 (F): HA 5.320 5.320 5.117 0.203 RESID 220 (F): C 175.260 175.260 175.063 0.197 RESID 220 (F): CA 58.438 58.438 56.411 2.027 RESID 220 (F): CB 41.983 41.983 39.643 2.340 RESID 220 (F): H 8.103 8.103 9.345 -1.242 RESID 221 (I): N 124.840 124.840 126.473 -1.633 RESID 221 (I): HA 5.361 5.361 5.270 0.091 RESID 221 (I): C 175.464 175.464 175.371 0.093 RESID 221 (I): CA 60.751 60.751 60.600 0.151 RESID 221 (I): CB 37.966 37.966 38.044 -0.078 RESID 221 (I): H 8.420 8.420 8.376 0.044 RESID 222 (T): N 115.843 115.843 119.707 -3.864 RESID 222 (T): HA 5.722 5.722 5.233 0.489 RESID 222 (T): C 172.587 172.587 173.557 -0.970 RESID 222 (T): CA 58.885 58.885 59.612 -0.727 RESID 222 (T): CB 69.908 69.908 71.454 -1.546 RESID 222 (T): H 8.005 8.005 8.540 -0.535 RESID 223 (A): N 131.836 131.836 126.355 5.481 RESID 223 (A): HA 4.498 4.498 4.481 0.017 RESID 223 (A): C 176.059 176.059 176.119 -0.060 RESID 223 (A): CA 52.033 52.033 51.374 0.659 RESID 223 (A): CB 19.680 19.680 19.222 0.458 RESID 223 (A): H 9.495 9.495 8.755 0.740 RESID 224 (Y): N 119.898 119.898 118.348 1.550 RESID 224 (Y): HA 5.250 5.250 4.849 0.401 RESID 224 (Y): CA 55.300 55.300 54.815 0.485 RESID 224 (Y): CB 38.830 38.830 37.928 0.902 RESID 224 (Y): H 9.707 9.707 7.410 2.297 RESID 225 (P): HA 3.880 3.880 4.239 -0.359 RESID 225 (P): C 177.772 177.772 178.063 -0.291 RESID 225 (P): CA 65.160 65.160 65.239 -0.079 RESID 225 (P): CB 32.014 32.014 31.663 0.351 RESID 226 (E): N 119.771 119.771 117.949 1.822 RESID 226 (E): HA 4.102 4.102 4.020 0.082 RESID 226 (E): C 178.637 178.637 178.961 -0.324 RESID 226 (E): CA 59.149 59.149 59.450 -0.301 RESID 226 (E): CB 27.440 27.440 28.341 -0.901 RESID 226 (E): H 10.146 10.146 8.729 1.417 RESID 227 (R): N 119.678 119.678 119.443 0.235 RESID 227 (R): HA 4.096 4.096 4.146 -0.050 RESID 227 (R): C 176.804 176.804 177.140 -0.336 RESID 227 (R): CA 58.118 58.118 57.748 0.370 RESID 227 (R): CB 30.062 30.062 29.848 0.214 RESID 227 (R): H 7.952 7.952 7.614 0.338 RESID 228 (L): N 116.682 116.682 117.817 -1.135 RESID 228 (L): HA 4.133 4.133 4.058 0.075 RESID 228 (L): C 177.198 177.198 179.691 -2.493 RESID 228 (L): CA 55.209 55.209 56.842 -1.633 RESID 228 (L): CB 43.142 43.142 42.038 1.104 RESID 228 (L): H 7.633 7.633 7.411 0.222 RESID 229 (L): N 120.432 120.432 116.507 3.925 RESID 229 (L): HA 4.552 4.552 4.203 0.349 RESID 229 (L): C 176.861 176.861 177.031 -0.170 RESID 229 (L): CA 54.065 54.065 56.447 -2.382 RESID 229 (L): CB 41.061 41.061 41.729 -0.668 RESID 229 (L): H 7.299 7.299 7.944 -0.645 RESID 230 (T): N 111.061 111.061 106.292 4.769 RESID 230 (T): HA 4.320 4.320 4.451 -0.131 RESID 230 (T): C 175.564 175.564 176.228 -0.664 RESID 230 (T): CA 61.865 61.865 60.997 0.868 RESID 230 (T): CB 69.888 69.888 68.850 1.038 RESID 230 (T): H 7.474 7.474 7.075 0.399 RESID 231 (G): N 110.256 110.256 110.653 -0.397 RESID 231 (G): C 174.123 174.123 174.496 -0.373 RESID 231 (G): CA 45.731 45.731 46.941 -1.210 RESID 231 (G): H 8.595 8.595 7.676 0.919 RESID 232 (D): N 118.907 118.907 118.754 0.153 RESID 232 (D): HA 4.557 4.557 4.668 -0.111 RESID 232 (D): C 175.125 175.125 175.673 -0.548 RESID 232 (D): CA 54.330 54.330 54.644 -0.314 RESID 232 (D): CB 40.764 40.764 40.837 -0.073 RESID 232 (D): H 8.237 8.237 8.273 -0.036 RESID 233 (R): N 118.957 118.957 119.795 -0.838 RESID 233 (R): HA 4.665 4.665 4.684 -0.018 RESID 233 (R): CA 53.839 53.839 56.687 -2.848 RESID 233 (R): CB 30.931 30.931 30.052 0.879 RESID 233 (R): H 7.531 7.531 8.365 -0.834 RESID 234 (P): HA 4.390 4.390 4.438 -0.048 RESID 234 (P): C 176.481 176.481 176.007 0.474 RESID 234 (P): CA 62.730 62.730 62.744 -0.014 RESID 234 (P): CB 32.092 32.092 32.096 -0.004 RESID 235 (E): N 123.188 123.188 119.580 3.608 RESID 235 (E): HA 4.220 4.220 4.493 -0.273 RESID 235 (E): CA 55.405 55.405 54.018 1.387 RESID 235 (E): CB 28.910 28.910 30.167 -1.257 RESID 235 (E): H 8.640 8.640 8.303 0.337 RESID 236 (P): HA 4.573 4.573 4.451 0.122 RESID 236 (P): C 176.313 176.313 176.910 -0.597 RESID 236 (P): CA 62.515 62.515 62.951 -0.436 RESID 236 (P): CB 31.870 31.870 32.218 -0.348 RESID 237 (T): N 118.410 118.410 115.546 2.864 RESID 237 (T): HA 3.808 3.808 4.011 -0.203 RESID 237 (T): C 174.155 174.155 174.298 -0.143 RESID 237 (T): CA 65.241 65.241 64.668 0.573 RESID 237 (T): CB 69.379 69.379 69.116 0.263 RESID 237 (T): H 8.094 8.094 8.587 -0.493 RESID 238 (Y): N 118.020 118.020 119.293 -1.273 RESID 238 (Y): HA 4.978 4.978 4.701 0.277 RESID 238 (Y): C 173.745 173.745 173.556 0.189 RESID 238 (Y): CA 56.602 56.602 57.245 -0.643 RESID 238 (Y): CB 41.128 41.128 39.541 1.587 RESID 238 (Y): H 8.397 8.397 8.267 0.130 RESID 239 (L): N 127.038 127.038 126.060 0.978 RESID 239 (L): HA 5.220 5.220 5.408 -0.188 RESID 239 (L): C 174.452 174.452 175.258 -0.806 RESID 239 (L): CA 54.395 54.395 53.789 0.606 RESID 239 (L): CB 45.258 45.258 44.646 0.612 RESID 239 (L): H 8.665 8.665 8.644 0.021 RESID 240 (V): N 129.938 129.938 128.852 1.086 RESID 240 (V): HA 4.335 4.335 4.526 -0.191 RESID 240 (V): C 174.425 174.425 175.041 -0.616 RESID 240 (V): CA 61.176 61.176 60.557 0.619 RESID 240 (V): CB 34.295 34.295 33.137 1.158 RESID 240 (V): H 9.692 9.692 9.342 0.350 RESID 241 (T): N 116.880 116.880 120.394 -3.514 RESID 241 (T): HA 5.040 5.040 5.051 -0.011 RESID 241 (T): C 175.085 175.085 174.562 0.523 RESID 241 (T): CA 60.680 60.680 60.792 -0.112 RESID 241 (T): CB 69.481 69.481 69.790 -0.308 RESID 241 (T): H 8.116 8.116 8.562 -0.446 RESID 242 (K): N 120.868 120.868 124.402 -3.534 RESID 242 (K): HA 4.419 4.419 4.848 -0.429 RESID 242 (K): CA 53.910 53.910 54.627 -0.717 RESID 242 (K): CB 34.800 34.800 32.681 2.119 RESID 242 (K): H 7.388 7.388 8.278 -0.890 RESID 243 (P): HA 4.435 4.435 4.296 0.139 RESID 243 (P): C 175.886 175.886 175.598 0.288 RESID 243 (P): CA 62.162 62.162 62.573 -0.411 RESID 243 (P): CB 34.322 34.322 32.005 2.317 RESID 244 (F): N 118.983 118.983 119.875 -0.892 RESID 244 (F): HA 5.286 5.286 4.978 0.308 RESID 244 (F): C 175.356 175.356 175.554 -0.198 RESID 244 (F): CA 54.426 54.426 56.074 -1.648 RESID 244 (F): CB 41.931 41.931 40.757 1.174 RESID 244 (F): H 7.917 7.917 7.472 0.445 RESID 245 (Q): N 119.327 119.327 121.446 -2.119 RESID 245 (Q): HA 4.720 4.720 4.526 0.194 RESID 245 (Q): C 177.795 177.795 176.656 1.139 RESID 245 (Q): CA 53.735 53.735 54.806 -1.071 RESID 245 (Q): CB 30.130 30.130 30.291 -0.161 RESID 245 (Q): H 8.875 8.875 8.630 0.245 RESID 246 (E): N 125.553 125.553 125.428 0.125 RESID 246 (E): HA 3.825 3.825 4.029 -0.204 RESID 246 (E): C 178.576 178.576 178.278 0.298 RESID 246 (E): CA 61.236 61.236 60.122 1.114 RESID 246 (E): CB 29.500 29.500 29.411 0.089 RESID 246 (E): H 9.501 9.501 9.269 0.232 RESID 247 (S): N 113.406 113.406 113.745 -0.339 RESID 247 (S): HA 4.050 4.050 4.247 -0.197 RESID 247 (S): C 176.709 176.709 176.733 -0.024 RESID 247 (S): CA 61.710 61.710 61.421 0.289 RESID 247 (S): CB 61.442 61.442 62.834 -1.392 RESID 247 (S): H 8.873 8.873 8.337 0.536 RESID 248 (T): N 119.319 119.319 120.240 -0.921 RESID 248 (T): HA 4.090 4.090 4.025 0.065 RESID 248 (T): C 177.370 177.370 176.706 0.664 RESID 248 (T): CA 65.590 65.590 66.165 -0.575 RESID 248 (T): CB 68.582 68.582 68.445 0.137 RESID 248 (T): H 7.352 7.352 8.025 -0.673 RESID 249 (V): N 123.167 123.167 122.060 1.107 RESID 249 (V): HA 3.266 3.266 3.473 -0.207 RESID 249 (V): C 176.866 176.866 177.586 -0.720 RESID 249 (V): CA 67.641 67.641 67.133 0.508 RESID 249 (V): CB 31.290 31.290 31.280 0.010 RESID 249 (V): H 7.469 7.469 8.555 -1.086 RESID 250 (R): N 118.374 118.374 118.657 -0.283 RESID 250 (R): HA 3.759 3.759 3.862 -0.103 RESID 250 (R): C 178.607 178.607 178.949 -0.342 RESID 250 (R): CA 61.175 61.175 60.205 0.970 RESID 250 (R): CB 30.753 30.753 30.002 0.751 RESID 250 (R): H 8.446 8.446 8.328 0.118 RESID 251 (T): N 114.355 114.355 116.207 -1.852 RESID 251 (T): HA 3.950 3.950 3.997 -0.047 RESID 251 (T): C 176.339 176.339 176.603 -0.264 RESID 251 (T): CA 66.234 66.234 66.936 -0.702 RESID 251 (T): CB 68.930 68.930 68.404 0.526 RESID 251 (T): H 8.340 8.340 8.385 -0.045 RESID 252 (T): N 119.251 119.251 119.280 -0.029 RESID 252 (T): HA 3.940 3.940 3.919 0.021 RESID 252 (T): C 175.333 175.333 176.297 -0.964 RESID 252 (T): CA 67.744 67.744 66.847 0.898 RESID 252 (T): CB 67.891 67.891 68.656 -0.765 RESID 252 (T): H 7.935 7.935 7.963 -0.028 RESID 253 (I): N 121.428 121.428 121.697 -0.269 RESID 253 (I): HA 3.211 3.211 3.454 -0.243 RESID 253 (I): C 176.478 176.478 177.310 -0.832 RESID 253 (I): CA 66.695 66.695 65.171 1.524 RESID 253 (I): CB 37.696 37.696 37.451 0.245 RESID 253 (I): H 8.262 8.262 8.257 0.005 RESID 254 (S): N 112.268 112.268 113.640 -1.372 RESID 254 (S): HA 4.004 4.004 4.175 -0.171 RESID 254 (S): C 176.881 176.881 176.108 0.773 RESID 254 (S): CA 62.729 62.729 60.922 1.807 RESID 254 (S): CB 62.224 62.224 62.851 -0.627 RESID 254 (S): H 7.541 7.541 7.669 -0.128 RESID 255 (Q): N 120.823 120.823 119.890 0.933 RESID 255 (Q): HA 4.032 4.032 4.293 -0.261 RESID 255 (Q): C 177.840 177.840 178.346 -0.506 RESID 255 (Q): CA 58.907 58.907 57.684 1.223 RESID 255 (Q): CB 28.839 28.839 28.878 -0.038 RESID 255 (Q): H 8.006 8.006 7.305 0.701 RESID 256 (A): N 121.072 121.072 122.585 -1.513 RESID 256 (A): HA 3.977 3.977 3.907 0.070 RESID 256 (A): C 179.612 179.612 179.144 0.468 RESID 256 (A): CA 54.335 54.335 54.544 -0.209 RESID 256 (A): CB 18.375 18.375 17.999 0.376 RESID 256 (A): H 8.134 8.134 8.154 -0.020 RESID 257 (L): N 113.604 113.604 115.116 -1.512 RESID 257 (L): HA 4.238 4.238 4.374 -0.136 RESID 257 (L): C 177.969 177.969 177.676 0.293 RESID 257 (L): CA 55.244 55.244 55.502 -0.258 RESID 257 (L): CB 41.765 41.765 42.005 -0.240 RESID 257 (L): H 7.543 7.543 7.696 -0.153 RESID 258 (F): N 120.976 120.976 121.595 -0.619 RESID 258 (F): HA 4.353 4.353 4.530 -0.177 RESID 258 (F): C 176.674 176.674 175.841 0.833 RESID 258 (F): CA 59.971 59.971 58.897 1.074 RESID 258 (F): CB 39.406 39.406 41.177 -1.771 RESID 258 (F): H 7.811 7.811 7.700 0.111 RESID 259 (F): N 118.973 118.973 118.616 0.357 RESID 259 (F): HA 4.447 4.447 4.278 0.169 RESID 259 (F): C 175.922 175.922 174.238 1.684 RESID 259 (F): CA 58.741 58.741 57.524 1.217 RESID 259 (F): CB 39.051 39.051 38.970 0.081 RESID 259 (F): H 8.063 8.063 7.633 0.430 RESID 260 (Q): N 120.280 120.280 126.978 -6.698 RESID 260 (Q): HA 4.200 4.200 4.271 -0.071 RESID 260 (Q): C 175.597 175.597 174.656 0.941 RESID 260 (Q): CA 56.408 56.408 56.056 0.352 RESID 260 (Q): CB 29.460 29.460 27.216 2.244 RESID 260 (Q): H 7.779 7.779 8.483 -0.704 RESID 261 (N): N 118.743 118.743 121.073 -2.330 RESID 261 (N): HA 4.710 4.710 4.423 0.287 RESID 261 (N): C 174.821 174.821 175.027 -0.206 RESID 261 (N): CA 53.285 53.285 55.123 -1.838 RESID 261 (N): CB 39.375 39.375 39.357 0.018 RESID 261 (N): H 8.145 8.145 8.478 -0.333 RESID 262 (S): N 117.080 117.080 113.758 3.322 RESID 262 (S): HA 4.700 4.700 4.905 -0.205 RESID 262 (S): CA 56.504 56.504 57.403 -0.899 RESID 262 (S): CB 63.352 63.352 62.907 0.445 RESID 262 (S): H 8.115 8.115 8.319 -0.204 RESID 263 (P): HA 4.486 4.486 4.724 -0.238 RESID 263 (P): C 177.114 177.114 176.408 0.706 RESID 263 (P): CA 63.435 63.435 64.200 -0.765 RESID 263 (P): CB 32.326 32.326 31.876 0.450 RESID 264 (T): N 113.992 113.992 113.087 0.905 RESID 264 (T): HA 4.308 4.308 4.168 0.140 RESID 264 (T): C 174.137 174.137 173.920 0.217 RESID 264 (T): CA 61.855 61.855 63.337 -1.482 RESID 264 (T): CB 69.866 69.866 67.694 2.172 RESID 264 (T): H 8.133 8.133 8.300 -0.167 RESID 265 (A): N 127.501 127.501 124.156 3.345 RESID 265 (A): HA 4.411 4.411 5.063 -0.652 RESID 265 (A): C 176.579 176.579 177.375 -0.796 RESID 265 (A): CA 52.571 52.571 51.019 1.552 RESID 265 (A): CB 19.452 19.452 21.133 -1.681 RESID 265 (A): H 8.221 8.221 8.207 0.014 N HA C CA CB H RESID 140 (M): -1.978 -0.171 0.585 1.348 -0.861 -0.206 RESID 141 (G): 2.718 ----- 0.693 1.059 ----- 0.594 RESID 142 (S): 0.142 -0.092 -0.195 0.502 1.229 -0.353 RESID 143 (T): 1.528 0.210 -2.858 -0.644 0.466 2.407 RESID 144 (N): -4.469 0.450 1.091 -1.635 0.053 0.018 RESID 145 (V): 3.521 -0.276 0.589 1.722 0.220 0.303 RESID 146 (L): 1.333 0.012 -1.230 -0.115 1.002 -0.037 RESID 147 (I): -0.921 0.111 -0.703 0.315 2.231 -0.843 RESID 148 (I): -0.661 0.215 0.089 -0.877 0.697 0.297 RESID 149 (E): -1.122 -0.442 -1.227 2.316 -2.024 0.259 RESID 150 (D): -2.239 0.185 -1.281 -1.378 0.277 0.264 RESID 151 (E): 6.994 0.213 ----- 0.489 -0.379 2.014 RESID 152 (P): ----- 0.181 0.432 -0.410 0.776 ----- RESID 153 (L): -1.578 0.103 1.057 0.153 0.658 0.946 RESID 154 (I): -0.440 0.237 -0.660 -1.650 -0.782 -0.720 RESID 155 (S): -0.850 -0.328 0.015 0.791 -0.684 0.204 RESID 156 (M): -2.568 -0.286 -0.631 0.050 0.563 0.022 RESID 157 (Q): -0.471 0.084 1.389 0.143 0.279 -0.440 RESID 158 (L): 0.283 0.073 -0.842 0.128 0.630 0.124 RESID 159 (E): 1.447 -0.238 -0.803 0.491 0.605 0.521 RESID 160 (D): -1.824 -0.099 0.795 0.354 -0.389 -0.017 RESID 161 (L): 1.217 0.194 1.416 0.507 0.374 0.046 RESID 162 (V): 3.007 -0.200 1.294 2.439 -0.055 0.501 RESID 163 (R): -1.533 0.103 -12.265 0.286 0.042 0.366 RESID 164 (S): 2.041 0.021 -0.326 0.043 -0.503 0.128 RESID 165 (L): 2.360 -0.098 -0.328 -0.197 1.750 -0.010 RESID 166 (G): 0.305 ----- -0.365 -0.678 ----- -0.011 RESID 167 (H): 1.112 0.081 0.604 -0.136 -0.160 -0.857 RESID 168 (D): -0.722 0.022 0.156 0.625 -0.188 -0.235 RESID 169 (I): 0.274 0.149 0.333 -1.374 -0.482 0.448 RESID 170 (A): 2.138 -0.597 0.032 0.053 -0.759 0.295 RESID 171 (G): -0.778 ----- -1.005 -0.227 ----- -0.213 RESID 172 (T): -0.108 -0.040 -0.134 -0.096 -0.503 -0.086 RESID 173 (A): -2.653 -0.011 -0.858 -0.757 0.883 0.031 RESID 174 (A): -3.699 -0.044 -1.589 -2.189 2.376 0.017 RESID 175 (T): -3.530 -0.214 -0.939 0.459 1.329 0.010 RESID 176 (R): 3.323 -0.289 0.220 -0.670 1.241 0.494 RESID 177 (T): 1.006 -0.037 -0.279 -0.364 0.692 0.503 RESID 178 (Q): -1.351 -0.140 1.145 0.123 0.294 0.247 RESID 179 (A): 1.260 -0.157 -1.860 0.344 -0.253 0.290 RESID 180 (Q): -0.072 0.068 0.913 -0.379 -0.726 -0.321 RESID 181 (E): -1.187 -0.026 0.215 -0.128 0.244 0.092 RESID 182 (A): -1.336 0.132 1.747 -0.152 -0.006 -0.294 RESID 183 (V): -2.877 -0.108 -1.052 -0.444 0.067 -0.208 RESID 184 (A): -0.654 -0.009 0.245 -0.354 -0.356 -0.442 RESID 185 (K): -0.965 -0.082 -0.375 0.601 0.420 -0.609 RESID 186 (E): -0.385 -0.148 -0.980 0.220 0.031 -0.433 RESID 187 (K): -0.890 -0.186 ----- 0.778 0.325 -0.134 RESID 188 (P): ----- -0.140 -1.434 -0.229 -0.003 ----- RESID 189 (G): -0.836 ----- -0.324 -0.115 ----- 0.002 RESID 190 (L): -2.389 -0.461 -0.333 0.108 -0.892 -0.083 RESID 191 (V): 3.703 0.137 -0.269 -0.035 -0.359 -0.628 RESID 192 (L): 1.357 -0.391 0.886 0.684 -4.026 -0.338 RESID 193 (A): -1.561 -0.215 -0.224 0.777 -0.619 0.497 RESID 194 (D): 3.972 0.056 -3.311 -0.056 -0.357 0.432 RESID 195 (I): -2.181 -0.122 0.141 4.106 0.765 1.184 RESID 196 (Q): -0.606 0.137 -0.073 0.693 -0.048 -0.243 RESID 197 (L): 2.655 -0.159 2.493 1.783 -5.798 -0.269 RESID 198 (A): -7.260 0.013 -0.007 1.698 1.438 -1.230 RESID 199 (D): -3.349 0.193 -0.131 -1.848 -1.132 0.372 RESID 200 (G): 0.483 ----- 0.304 0.203 ----- -0.326 RESID 201 (S): 0.583 -0.263 -1.667 1.478 -1.361 0.367 RESID 202 (S): -5.297 0.388 1.396 -1.774 0.325 0.300 RESID 203 (G): 3.440 ----- 0.274 -0.721 ----- 2.411 RESID 204 (I): -1.494 -0.163 0.794 0.799 0.482 0.392 RESID 205 (D): -1.361 -0.190 -0.940 -1.425 -0.720 -1.115 RESID 206 (A): -3.655 0.013 -0.446 -0.476 -0.202 0.415 RESID 207 (V): -1.274 -0.145 -0.791 1.145 0.747 -0.099 RESID 208 (E): 1.233 0.011 1.077 0.464 -0.271 -0.413 RESID 209 (D): 0.542 -0.151 0.850 0.271 0.031 0.668 RESID 210 (I): 1.332 0.012 0.115 1.204 0.718 0.148 RESID 211 (L): 2.464 0.398 -4.219 -0.162 -0.454 0.551 RESID 212 (G): 0.040 ----- -0.266 0.340 ----- 0.252 RESID 213 (Q): -0.587 -0.011 -0.065 0.123 1.778 0.213 RESID 214 (F): 0.449 -0.112 -1.665 -0.222 0.101 0.519 RESID 215 (D): -1.170 -0.134 0.442 0.932 0.966 -0.346 RESID 216 (V): -1.223 0.403 ----- -0.938 0.291 -1.012 RESID 217 (P): ----- -0.051 -0.350 0.007 -0.475 ----- RESID 218 (V): -0.880 0.157 -0.067 -1.384 1.145 -0.161 RESID 219 (I): 1.232 -0.162 1.071 -0.418 0.216 0.071 RESID 220 (F): -1.003 0.203 0.197 2.027 2.340 -1.242 RESID 221 (I): -1.633 0.091 0.093 0.151 -0.078 0.044 RESID 222 (T): -3.864 0.489 -0.970 -0.727 -1.546 -0.535 RESID 223 (A): 5.481 0.017 -0.060 0.659 0.458 0.740 RESID 224 (Y): 1.550 0.401 ----- 0.485 0.902 2.297 RESID 225 (P): ----- -0.359 -0.291 -0.079 0.351 ----- RESID 226 (E): 1.822 0.082 -0.324 -0.301 -0.901 1.417 RESID 227 (R): 0.235 -0.050 -0.336 0.370 0.214 0.338 RESID 228 (L): -1.135 0.075 -2.493 -1.633 1.104 0.222 RESID 229 (L): 3.925 0.349 -0.170 -2.382 -0.668 -0.645 RESID 230 (T): 4.769 -0.131 -0.664 0.868 1.038 0.399 RESID 231 (G): -0.397 ----- -0.373 -1.210 ----- 0.919 RESID 232 (D): 0.153 -0.111 -0.548 -0.314 -0.073 -0.036 RESID 233 (R): -0.838 -0.018 ----- -2.848 0.879 -0.834 RESID 234 (P): ----- -0.048 0.474 -0.014 -0.004 ----- RESID 235 (E): 3.608 -0.273 ----- 1.387 -1.257 0.337 RESID 236 (P): ----- 0.122 -0.597 -0.436 -0.348 ----- RESID 237 (T): 2.864 -0.203 -0.143 0.573 0.263 -0.493 RESID 238 (Y): -1.273 0.277 0.189 -0.643 1.587 0.130 RESID 239 (L): 0.978 -0.188 -0.806 0.606 0.612 0.021 RESID 240 (V): 1.086 -0.191 -0.616 0.619 1.158 0.350 RESID 241 (T): -3.514 -0.011 0.523 -0.112 -0.308 -0.446 RESID 242 (K): -3.534 -0.429 ----- -0.717 2.119 -0.890 RESID 243 (P): ----- 0.139 0.288 -0.411 2.317 ----- RESID 244 (F): -0.892 0.308 -0.198 -1.648 1.174 0.445 RESID 245 (Q): -2.119 0.194 1.139 -1.071 -0.161 0.245 RESID 246 (E): 0.125 -0.204 0.298 1.114 0.089 0.232 RESID 247 (S): -0.339 -0.197 -0.024 0.289 -1.392 0.536 RESID 248 (T): -0.921 0.065 0.664 -0.575 0.137 -0.673 RESID 249 (V): 1.107 -0.207 -0.720 0.508 0.010 -1.086 RESID 250 (R): -0.283 -0.103 -0.342 0.970 0.751 0.118 RESID 251 (T): -1.852 -0.047 -0.264 -0.702 0.526 -0.045 RESID 252 (T): -0.029 0.021 -0.964 0.898 -0.765 -0.028 RESID 253 (I): -0.269 -0.243 -0.832 1.524 0.245 0.005 RESID 254 (S): -1.372 -0.171 0.773 1.807 -0.627 -0.128 RESID 255 (Q): 0.933 -0.261 -0.506 1.223 -0.038 0.701 RESID 256 (A): -1.513 0.070 0.468 -0.209 0.376 -0.020 RESID 257 (L): -1.512 -0.136 0.293 -0.258 -0.240 -0.153 RESID 258 (F): -0.619 -0.177 0.833 1.074 -1.771 0.111 RESID 259 (F): 0.357 0.169 1.684 1.217 0.081 0.430 RESID 260 (Q): -6.698 -0.071 0.941 0.352 2.244 -0.704 RESID 261 (N): -2.330 0.287 -0.206 -1.838 0.018 -0.333 RESID 262 (S): 3.322 -0.205 ----- -0.899 0.445 -0.204 RESID 263 (P): ----- -0.238 0.706 -0.765 0.450 ----- RESID 264 (T): 0.905 0.140 0.217 -1.482 2.172 -0.167 RESID 265 (A): 3.345 -0.652 -0.796 1.552 -1.681 0.014 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 118 Average Difference: 0.160 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 135 Average Difference: 0.002 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 119 Average Difference: 0.230 +/- 1.485 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 127 Average Difference: -0.059 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 119 Average Difference: -0.137 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 118 Average Difference: -0.075 +/- 0.636 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.385 -0.013 RESID 139 (A): C 177.850 177.850 177.812 0.038 RESID 139 (A): CA 52.408 52.408 52.385 0.023 RESID 139 (A): CB 19.579 19.579 19.296 0.283 RESID 140 (M): N 120.049 120.049 117.341 2.708 RESID 140 (M): HA 4.421 4.421 3.998 0.423 RESID 140 (M): C 176.756 176.756 176.172 0.584 RESID 140 (M): CA 56.070 56.070 55.479 0.591 RESID 140 (M): CB 32.650 32.650 30.980 1.670 RESID 140 (M): H 8.572 8.572 8.696 -0.124 RESID 141 (G): N 111.347 111.347 107.355 3.992 RESID 141 (G): C 173.854 173.854 172.845 1.009 RESID 141 (G): CA 45.331 45.331 44.866 0.465 RESID 141 (G): H 8.515 8.515 8.128 0.387 RESID 142 (S): N 116.088 116.088 116.701 -0.613 RESID 142 (S): HA 4.741 4.741 4.603 0.138 RESID 142 (S): C 174.411 174.411 173.496 0.915 RESID 142 (S): CA 58.188 58.188 57.233 0.955 RESID 142 (S): CB 64.751 64.751 65.882 -1.131 RESID 142 (S): H 7.980 7.980 8.109 -0.129 RESID 143 (T): N 123.817 123.817 120.355 3.462 RESID 143 (T): HA 4.594 4.594 4.382 0.212 RESID 143 (T): C 171.685 171.685 174.610 -2.925 RESID 143 (T): CA 61.526 61.526 62.796 -1.270 RESID 143 (T): CB 69.918 69.918 69.136 0.782 RESID 143 (T): H 10.544 10.544 8.611 1.933 RESID 144 (N): N 121.522 121.522 126.411 -4.889 RESID 144 (N): HA 5.129 5.129 4.944 0.185 RESID 144 (N): C 174.936 174.936 174.059 0.877 RESID 144 (N): CA 51.150 51.150 52.174 -1.024 RESID 144 (N): CB 38.750 38.750 39.395 -0.645 RESID 144 (N): H 8.838 8.838 8.649 0.189 RESID 145 (V): N 124.198 124.198 119.890 4.308 RESID 145 (V): HA 4.600 4.600 4.935 -0.335 RESID 145 (V): C 175.930 175.930 175.320 0.610 RESID 145 (V): CA 62.186 62.186 60.459 1.727 RESID 145 (V): CB 34.662 34.662 34.218 0.444 RESID 145 (V): H 9.008 9.008 8.844 0.164 RESID 146 (L): N 131.305 131.305 130.417 0.888 RESID 146 (L): HA 4.951 4.951 4.960 -0.009 RESID 146 (L): C 173.573 173.573 174.879 -1.306 RESID 146 (L): CA 53.505 53.505 53.595 -0.090 RESID 146 (L): CB 44.500 44.500 43.362 1.138 RESID 146 (L): H 8.785 8.785 8.743 0.042 RESID 147 (I): N 127.623 127.623 128.914 -1.291 RESID 147 (I): HA 4.497 4.497 4.216 0.281 RESID 147 (I): C 174.228 174.228 174.365 -0.137 RESID 147 (I): CA 61.109 61.109 60.759 0.350 RESID 147 (I): CB 40.243 40.243 37.992 2.251 RESID 147 (I): H 8.198 8.198 9.101 -0.903 RESID 148 (I): N 128.919 128.919 129.591 -0.672 RESID 148 (I): HA 4.957 4.957 4.804 0.153 RESID 148 (I): C 174.672 174.672 175.117 -0.445 RESID 148 (I): CA 59.822 59.822 60.776 -0.954 RESID 148 (I): CB 38.309 38.309 37.758 0.551 RESID 148 (I): H 9.375 9.375 8.607 0.768 RESID 149 (E): N 126.260 126.260 127.824 -1.564 RESID 149 (E): HA 4.196 4.196 4.612 -0.416 RESID 149 (E): C 173.474 173.474 174.660 -1.186 RESID 149 (E): CA 57.720 57.720 55.456 2.264 RESID 149 (E): CB 30.857 30.857 33.279 -2.422 RESID 149 (E): H 8.396 8.396 8.174 0.222 RESID 150 (D): N 124.627 124.627 125.904 -1.277 RESID 150 (D): HA 4.698 4.698 4.562 0.136 RESID 150 (D): C 175.705 175.705 176.989 -1.284 RESID 150 (D): CA 54.449 54.449 55.463 -1.014 RESID 150 (D): CB 42.112 42.112 41.785 0.327 RESID 150 (D): H 8.983 8.983 8.728 0.255 RESID 151 (E): N 127.248 127.248 120.592 6.656 RESID 151 (E): HA 4.805 4.805 4.625 0.180 RESID 151 (E): CA 54.820 54.820 54.206 0.614 RESID 151 (E): CB 29.553 29.553 30.097 -0.544 RESID 151 (E): H 10.377 10.377 8.111 2.266 RESID 152 (P): HA 4.438 4.438 4.229 0.209 RESID 152 (P): C 178.672 178.672 178.023 0.649 RESID 152 (P): CA 65.091 65.091 65.719 -0.628 RESID 152 (P): CB 32.596 32.596 31.863 0.733 RESID 153 (L): N 116.564 116.564 118.265 -1.701 RESID 153 (L): HA 4.163 4.163 4.133 0.030 RESID 153 (L): C 180.216 180.216 179.275 0.941 RESID 153 (L): CA 58.354 58.354 57.828 0.526 RESID 153 (L): CB 41.717 41.717 41.421 0.296 RESID 153 (L): H 8.896 8.896 7.984 0.912 RESID 154 (I): N 117.753 117.753 118.442 -0.689 RESID 154 (I): HA 4.078 4.078 3.921 0.157 RESID 154 (I): C 177.900 177.900 178.400 -0.500 RESID 154 (I): CA 62.874 62.874 64.517 -1.643 RESID 154 (I): CB 36.800 36.800 37.695 -0.895 RESID 154 (I): H 7.110 7.110 7.780 -0.670 RESID 155 (S): N 115.948 115.948 116.872 -0.924 RESID 155 (S): HA 3.817 3.817 4.174 -0.357 RESID 155 (S): C 176.890 176.890 176.695 0.195 RESID 155 (S): CA 62.662 62.662 61.792 0.870 RESID 155 (S): CB 62.218 62.218 63.124 -0.906 RESID 155 (S): H 8.648 8.648 8.404 0.244 RESID 156 (M): N 118.403 118.403 118.807 -0.404 RESID 156 (M): HA 4.218 4.218 4.754 -0.536 RESID 156 (M): C 177.999 177.999 178.271 -0.272 RESID 156 (M): CA 59.139 59.139 58.349 0.790 RESID 156 (M): CB 33.131 33.131 32.101 1.030 RESID 156 (M): H 8.511 8.511 8.553 -0.042 RESID 157 (Q): N 120.125 120.125 121.101 -0.976 RESID 157 (Q): HA 4.214 4.214 4.140 0.074 RESID 157 (Q): C 179.832 179.832 178.367 1.465 RESID 157 (Q): CA 59.096 59.096 58.832 0.264 RESID 157 (Q): CB 28.500 28.500 28.525 -0.025 RESID 157 (Q): H 7.428 7.428 7.883 -0.455 RESID 158 (L): N 119.948 119.948 119.993 -0.045 RESID 158 (L): HA 4.010 4.010 3.882 0.128 RESID 158 (L): C 178.184 178.184 179.060 -0.876 RESID 158 (L): CA 57.949 57.949 57.907 0.042 RESID 158 (L): CB 42.155 42.155 41.433 0.722 RESID 158 (L): H 8.605 8.605 8.516 0.089 RESID 159 (E): N 121.338 121.338 119.793 1.545 RESID 159 (E): HA 3.649 3.649 3.885 -0.236 RESID 159 (E): C 178.262 178.262 179.003 -0.741 RESID 159 (E): CA 60.368 60.368 59.855 0.513 RESID 159 (E): CB 29.903 29.903 29.282 0.621 RESID 159 (E): H 8.958 8.958 8.494 0.464 RESID 160 (D): N 118.294 118.294 120.205 -1.911 RESID 160 (D): HA 4.345 4.345 4.420 -0.075 RESID 160 (D): C 179.444 179.444 178.590 0.854 RESID 160 (D): CA 57.459 57.459 57.076 0.383 RESID 160 (D): CB 40.550 40.550 40.924 -0.374 RESID 160 (D): H 8.141 8.141 8.091 0.050 RESID 161 (L): N 122.359 122.359 120.545 1.814 RESID 161 (L): HA 4.121 4.121 3.956 0.165 RESID 161 (L): C 180.241 180.241 178.868 1.373 RESID 161 (L): CA 58.595 58.595 57.907 0.688 RESID 161 (L): CB 42.630 42.630 42.254 0.376 RESID 161 (L): H 8.103 8.103 8.281 -0.178 RESID 162 (V): N 120.495 120.495 117.720 2.775 RESID 162 (V): HA 3.450 3.450 3.829 -0.379 RESID 162 (V): C 178.671 178.671 177.820 0.851 RESID 162 (V): CA 67.731 67.731 64.989 2.742 RESID 162 (V): CB 31.807 31.807 31.540 0.267 RESID 162 (V): H 8.832 8.832 8.389 0.443 RESID 163 (R): N 119.183 119.183 121.071 -1.888 RESID 163 (R): HA 4.525 4.525 4.380 0.145 RESID 163 (R): C 166.849 166.849 179.280 -12.431 RESID 163 (R): CA 59.766 59.766 58.276 1.490 RESID 163 (R): CB 30.068 30.068 29.480 0.588 RESID 163 (R): H 8.540 8.540 8.284 0.256 RESID 164 (S): N 118.241 118.241 115.478 2.763 RESID 164 (S): HA 4.327 4.327 4.328 -0.001 RESID 164 (S): C 175.629 175.629 176.009 -0.380 RESID 164 (S): CA 61.533 61.533 60.802 0.731 RESID 164 (S): CB 62.569 62.569 62.755 -0.187 RESID 164 (S): H 8.370 8.370 8.100 0.270 RESID 165 (L): N 121.488 121.488 118.857 2.631 RESID 165 (L): HA 4.292 4.292 4.198 0.094 RESID 165 (L): C 176.511 176.511 177.122 -0.611 RESID 165 (L): CA 54.762 54.762 55.468 -0.705 RESID 165 (L): CB 43.578 43.578 42.390 1.188 RESID 165 (L): H 7.284 7.284 7.359 -0.075 RESID 166 (G): N 106.004 106.004 104.745 1.259 RESID 166 (G): C 173.663 173.663 174.171 -0.508 RESID 166 (G): CA 44.759 44.759 44.872 -0.113 RESID 166 (G): H 7.894 7.894 7.810 0.084 RESID 167 (H): N 119.094 119.094 117.970 1.124 RESID 167 (H): HA 5.035 5.035 4.926 0.109 RESID 167 (H): C 174.072 174.072 174.145 -0.073 RESID 167 (H): CA 55.259 55.259 55.336 -0.077 RESID 167 (H): CB 32.622 32.622 32.142 0.481 RESID 167 (H): H 7.023 7.023 7.637 -0.614 RESID 168 (D): N 118.751 118.751 119.453 -0.702 RESID 168 (D): HA 5.031 5.031 4.955 0.076 RESID 168 (D): C 175.156 175.156 175.480 -0.324 RESID 168 (D): CA 52.554 52.554 53.424 -0.870 RESID 168 (D): CB 44.032 44.032 44.099 -0.067 RESID 168 (D): H 8.507 8.507 8.419 0.087 RESID 169 (I): N 120.694 120.694 121.209 -0.515 RESID 169 (I): HA 4.634 4.634 4.390 0.244 RESID 169 (I): C 176.435 176.435 176.106 0.329 RESID 169 (I): CA 58.223 58.223 59.741 -1.518 RESID 169 (I): CB 37.254 37.254 37.451 -0.197 RESID 169 (I): H 8.907 8.907 8.581 0.326 RESID 170 (A): N 131.903 131.903 129.984 1.919 RESID 170 (A): HA 4.232 4.232 4.823 -0.591 RESID 170 (A): C 177.231 177.231 177.175 0.056 RESID 170 (A): CA 52.666 52.666 52.562 0.104 RESID 170 (A): CB 19.713 19.713 20.486 -0.773 RESID 170 (A): H 9.123 9.123 8.772 0.351 RESID 171 (G): N 102.879 102.879 103.522 -0.643 RESID 171 (G): C 170.564 170.564 171.525 -0.961 RESID 171 (G): CA 44.739 44.739 45.039 -0.300 RESID 171 (G): H 7.147 7.147 7.364 -0.217 RESID 172 (T): N 112.386 112.386 112.841 -0.455 RESID 172 (T): HA 5.365 5.365 5.359 0.006 RESID 172 (T): C 173.404 173.404 173.430 -0.026 RESID 172 (T): CA 59.777 59.777 60.017 -0.240 RESID 172 (T): CB 70.548 70.548 70.987 -0.439 RESID 172 (T): H 8.192 8.192 8.277 -0.085 RESID 173 (A): N 124.898 124.898 128.120 -3.222 RESID 173 (A): HA 4.742 4.742 4.760 -0.018 RESID 173 (A): C 174.821 174.821 175.476 -0.655 RESID 173 (A): CA 50.742 50.742 51.440 -0.698 RESID 173 (A): CB 22.414 22.414 21.805 0.609 RESID 173 (A): H 8.978 8.978 8.924 0.054 RESID 174 (A): N 120.742 120.742 123.483 -2.741 RESID 174 (A): HA 4.311 4.311 4.462 -0.151 RESID 174 (A): C 175.031 175.031 175.975 -0.944 RESID 174 (A): CA 51.389 51.389 53.115 -1.726 RESID 174 (A): CB 21.526 21.526 19.114 2.412 RESID 174 (A): H 8.696 8.696 8.710 -0.014 RESID 175 (T): N 103.075 103.075 106.908 -3.833 RESID 175 (T): HA 4.440 4.440 4.567 -0.127 RESID 175 (T): C 173.587 173.587 174.461 -0.874 RESID 175 (T): CA 59.317 59.317 59.844 -0.527 RESID 175 (T): CB 73.424 73.424 71.984 1.440 RESID 175 (T): H 7.169 7.169 7.192 -0.023 RESID 176 (R): N 124.671 124.671 121.662 3.009 RESID 176 (R): HA 3.797 3.797 4.071 -0.274 RESID 176 (R): C 177.830 177.830 177.482 0.348 RESID 176 (R): CA 59.852 59.852 60.412 -0.560 RESID 176 (R): CB 31.614 31.614 30.427 1.187 RESID 176 (R): H 8.790 8.790 8.334 0.456 RESID 177 (T): N 116.553 116.553 115.938 0.615 RESID 177 (T): HA 3.931 3.931 4.277 -0.346 RESID 177 (T): C 176.711 176.711 176.997 -0.286 RESID 177 (T): CA 66.718 66.718 66.192 0.526 RESID 177 (T): CB 68.840 68.840 68.145 0.695 RESID 177 (T): H 8.855 8.855 8.350 0.505 RESID 178 (Q): N 119.534 119.534 120.509 -0.975 RESID 178 (Q): HA 4.184 4.184 4.090 0.094 RESID 178 (Q): C 179.349 179.349 178.145 1.204 RESID 178 (Q): CA 58.844 58.844 58.777 0.067 RESID 178 (Q): CB 28.925 28.925 28.411 0.514 RESID 178 (Q): H 7.977 7.977 7.991 -0.014 RESID 179 (A): N 124.380 124.380 122.970 1.410 RESID 179 (A): HA 3.844 3.844 3.980 -0.136 RESID 179 (A): C 177.875 177.875 179.782 -1.907 RESID 179 (A): CA 55.636 55.636 55.274 0.362 RESID 179 (A): CB 17.738 17.738 18.002 -0.264 RESID 179 (A): H 8.059 8.059 7.689 0.370 RESID 180 (Q): N 117.680 117.680 118.043 -0.363 RESID 180 (Q): HA 3.967 3.967 3.899 0.068 RESID 180 (Q): C 179.868 179.868 178.996 0.872 RESID 180 (Q): CA 58.799 58.799 59.118 -0.319 RESID 180 (Q): CB 27.969 27.969 28.619 -0.650 RESID 180 (Q): H 7.906 7.906 8.433 -0.527 RESID 181 (E): N 119.073 119.073 119.269 -0.196 RESID 181 (E): HA 4.017 4.017 4.077 -0.060 RESID 181 (E): C 179.128 179.128 178.875 0.253 RESID 181 (E): CA 58.951 58.951 59.027 -0.076 RESID 181 (E): CB 29.706 29.706 29.382 0.324 RESID 181 (E): H 8.000 8.000 8.025 -0.025 RESID 182 (A): N 121.523 121.523 123.102 -1.579 RESID 182 (A): HA 4.178 4.178 4.066 0.112 RESID 182 (A): C 181.080 181.080 179.321 1.759 RESID 182 (A): CA 55.304 55.304 55.416 -0.112 RESID 182 (A): CB 18.519 18.519 18.565 -0.046 RESID 182 (A): H 8.129 8.129 8.468 -0.339 RESID 183 (V): N 115.121 115.121 117.641 -2.520 RESID 183 (V): HA 4.338 4.338 4.352 -0.014 RESID 183 (V): C 176.212 176.212 177.125 -0.913 RESID 183 (V): CA 63.837 63.837 64.147 -0.310 RESID 183 (V): CB 31.623 31.623 32.003 -0.380 RESID 183 (V): H 7.878 7.878 8.232 -0.354 RESID 184 (A): N 120.894 120.894 121.431 -0.537 RESID 184 (A): HA 4.192 4.192 4.201 -0.009 RESID 184 (A): C 179.232 179.232 178.562 0.670 RESID 184 (A): CA 53.883 53.883 54.327 -0.444 RESID 184 (A): CB 18.519 18.519 18.765 -0.246 RESID 184 (A): H 7.390 7.390 7.877 -0.487 RESID 185 (K): N 116.551 116.551 117.604 -1.053 RESID 185 (K): HA 4.228 4.228 4.250 -0.022 RESID 185 (K): C 176.737 176.737 177.012 -0.275 RESID 185 (K): CA 57.988 57.988 57.940 0.048 RESID 185 (K): CB 33.779 33.779 33.523 0.256 RESID 185 (K): H 7.263 7.263 7.725 -0.462 RESID 186 (E): N 119.167 119.167 119.453 -0.286 RESID 186 (E): HA 4.298 4.298 4.413 -0.115 RESID 186 (E): C 173.007 173.007 174.324 -1.317 RESID 186 (E): CA 55.551 55.551 55.321 0.230 RESID 186 (E): CB 32.828 32.828 32.769 0.059 RESID 186 (E): H 7.798 7.798 8.303 -0.505 RESID 187 (K): N 126.758 126.758 127.469 -0.711 RESID 187 (K): HA 4.107 4.107 4.352 -0.245 RESID 187 (K): CA 54.033 54.033 53.461 0.572 RESID 187 (K): CB 32.495 32.495 32.383 0.112 RESID 187 (K): H 8.374 8.374 8.528 -0.154 RESID 188 (P): HA 4.513 4.513 4.748 -0.235 RESID 188 (P): C 175.011 175.011 176.505 -1.494 RESID 188 (P): CA 62.047 62.047 62.068 -0.021 RESID 188 (P): CB 32.894 32.894 32.992 -0.098 RESID 189 (G): N 106.410 106.410 108.699 -2.289 RESID 189 (G): C 172.966 172.966 173.392 -0.426 RESID 189 (G): CA 44.584 44.584 45.108 -0.524 RESID 189 (G): H 8.805 8.805 8.846 -0.041 RESID 190 (L): N 117.555 117.555 119.300 -1.745 RESID 190 (L): HA 4.451 4.451 5.006 -0.555 RESID 190 (L): C 173.638 173.638 174.032 -0.394 RESID 190 (L): CA 54.929 54.929 54.464 0.465 RESID 190 (L): CB 44.702 44.702 46.009 -1.307 RESID 190 (L): H 7.198 7.198 7.461 -0.263 RESID 191 (V): N 126.262 126.262 123.258 3.004 RESID 191 (V): HA 4.893 4.893 4.740 0.153 RESID 191 (V): C 173.150 173.150 174.175 -1.025 RESID 191 (V): CA 60.780 60.780 61.038 -0.258 RESID 191 (V): CB 35.013 35.013 34.823 0.190 RESID 191 (V): H 8.219 8.219 8.755 -0.536 RESID 192 (L): N 128.115 128.115 125.252 2.863 RESID 192 (L): HA 5.109 5.109 5.530 -0.421 RESID 192 (L): C 175.079 175.079 175.657 -0.578 RESID 192 (L): CA 53.229 53.229 52.645 0.584 RESID 192 (L): CB 41.659 41.659 45.381 -3.722 RESID 192 (L): H 8.764 8.764 9.046 -0.282 RESID 193 (A): N 125.628 125.628 121.583 4.045 RESID 193 (A): HA 5.128 5.128 5.211 -0.083 RESID 193 (A): C 174.921 174.921 174.886 0.035 RESID 193 (A): CA 51.887 51.887 51.541 0.346 RESID 193 (A): CB 22.181 22.181 22.448 -0.267 RESID 193 (A): H 8.931 8.931 8.084 0.847 RESID 194 (D): N 124.084 124.084 119.612 4.472 RESID 194 (D): HA 5.387 5.387 5.387 -0.000 RESID 194 (D): C 173.671 173.671 176.930 -3.259 RESID 194 (D): CA 52.041 52.041 51.819 0.222 RESID 194 (D): CB 44.040 44.040 44.407 -0.367 RESID 194 (D): H 8.505 8.505 8.098 0.407 RESID 195 (I): N 117.147 117.147 120.069 -2.922 RESID 195 (I): HA 4.068 4.068 4.267 -0.199 RESID 195 (I): C 176.745 176.745 176.852 -0.107 RESID 195 (I): CA 65.553 65.553 62.081 3.472 RESID 195 (I): CB 39.109 39.109 38.454 0.655 RESID 195 (I): H 9.353 9.353 7.988 1.365 RESID 196 (Q): N 121.376 121.376 121.171 0.205 RESID 196 (Q): HA 4.553 4.553 4.423 0.130 RESID 196 (Q): C 174.436 174.436 175.272 -0.836 RESID 196 (Q): CA 56.069 56.069 54.992 1.077 RESID 196 (Q): CB 28.371 28.371 28.082 0.289 RESID 196 (Q): H 8.454 8.454 7.900 0.554 RESID 197 (L): N 127.637 127.637 125.125 2.512 RESID 197 (L): HA 4.655 4.655 4.453 0.202 RESID 197 (L): C 180.172 180.172 178.033 2.139 RESID 197 (L): CA 54.928 54.928 53.521 1.407 RESID 197 (L): CB 38.236 38.236 42.917 -4.681 RESID 197 (L): H 7.751 7.751 7.975 -0.224 RESID 198 (A): N 119.033 119.033 124.494 -5.461 RESID 198 (A): HA 4.112 4.112 4.121 -0.009 RESID 198 (A): C 178.275 178.275 178.220 0.055 RESID 198 (A): CA 56.750 56.750 54.787 1.963 RESID 198 (A): CB 20.333 20.333 18.849 1.484 RESID 198 (A): H 7.753 7.753 8.833 -1.080 RESID 199 (D): N 113.794 113.794 117.177 -3.383 RESID 199 (D): HA 4.746 4.746 4.457 0.289 RESID 199 (D): C 177.074 177.074 177.451 -0.377 RESID 199 (D): CA 52.247 52.247 54.752 -2.505 RESID 199 (D): CB 40.258 40.258 41.299 -1.041 RESID 199 (D): H 8.590 8.590 7.986 0.604 RESID 200 (G): N 107.706 107.706 106.908 0.798 RESID 200 (G): C 174.375 174.375 174.628 -0.253 RESID 200 (G): CA 45.253 45.253 44.827 0.426 RESID 200 (G): H 7.755 7.755 7.697 0.058 RESID 201 (S): N 115.397 115.397 115.604 -0.207 RESID 201 (S): HA 4.333 4.333 4.426 -0.093 RESID 201 (S): C 172.199 172.199 174.248 -2.049 RESID 201 (S): CA 58.962 58.962 58.317 0.645 RESID 201 (S): CB 64.008 64.008 64.244 -0.236 RESID 201 (S): H 7.837 7.837 7.608 0.229 RESID 202 (S): N 111.618 111.618 118.114 -6.496 RESID 202 (S): HA 5.530 5.530 5.074 0.456 RESID 202 (S): C 177.991 177.991 176.566 1.425 RESID 202 (S): CA 54.380 54.380 58.741 -4.361 RESID 202 (S): CB 64.986 64.986 64.456 0.530 RESID 202 (S): H 8.845 8.845 8.600 0.245 RESID 203 (G): N 118.568 118.568 113.985 4.583 RESID 203 (G): C 176.129 176.129 175.624 0.505 RESID 203 (G): CA 46.211 46.211 46.946 -0.735 RESID 203 (G): H 11.030 11.030 9.044 1.986 RESID 204 (I): N 119.896 119.896 121.529 -1.633 RESID 204 (I): HA 3.749 3.749 3.972 -0.223 RESID 204 (I): C 177.985 177.985 177.150 0.835 RESID 204 (I): CA 66.116 66.116 64.983 1.133 RESID 204 (I): CB 38.216 38.216 37.769 0.447 RESID 204 (I): H 8.056 8.056 7.852 0.204 RESID 205 (D): N 119.187 119.187 120.511 -1.324 RESID 205 (D): HA 4.386 4.386 4.562 -0.176 RESID 205 (D): C 177.677 177.677 178.194 -0.517 RESID 205 (D): CA 57.136 57.136 56.969 0.167 RESID 205 (D): CB 39.672 39.672 40.549 -0.877 RESID 205 (D): H 6.743 6.743 7.878 -1.135 RESID 206 (A): N 119.203 119.203 122.397 -3.194 RESID 206 (A): HA 4.390 4.390 4.028 0.362 RESID 206 (A): C 179.159 179.159 179.591 -0.432 RESID 206 (A): CA 54.400 54.400 55.181 -0.780 RESID 206 (A): CB 18.530 18.530 18.604 -0.074 RESID 206 (A): H 8.046 8.046 7.439 0.607 RESID 207 (V): N 117.439 117.439 119.087 -1.648 RESID 207 (V): HA 3.448 3.448 3.412 0.036 RESID 207 (V): C 177.561 177.561 178.055 -0.494 RESID 207 (V): CA 67.581 67.581 67.100 0.481 RESID 207 (V): CB 31.701 31.701 31.737 -0.036 RESID 207 (V): H 8.143 8.143 8.271 -0.128 RESID 208 (E): N 121.267 121.267 119.013 2.254 RESID 208 (E): HA 3.960 3.960 3.923 0.037 RESID 208 (E): C 180.253 180.253 178.957 1.296 RESID 208 (E): CA 60.142 60.142 59.559 0.582 RESID 208 (E): CB 28.984 28.984 29.202 -0.218 RESID 208 (E): H 8.269 8.269 8.563 -0.294 RESID 209 (D): N 120.452 120.452 120.062 0.390 RESID 209 (D): HA 4.225 4.225 4.356 -0.131 RESID 209 (D): C 179.720 179.720 178.988 0.732 RESID 209 (D): CA 57.255 57.255 57.050 0.205 RESID 209 (D): CB 40.434 40.434 40.830 -0.396 RESID 209 (D): H 8.406 8.406 7.787 0.619 RESID 210 (I): N 122.144 122.144 121.445 0.699 RESID 210 (I): HA 3.484 3.484 3.472 0.012 RESID 210 (I): C 177.600 177.600 177.595 0.005 RESID 210 (I): CA 66.071 66.071 64.770 1.301 RESID 210 (I): CB 38.759 38.759 38.102 0.656 RESID 210 (I): H 7.691 7.691 7.598 0.093 RESID 211 (L): N 119.458 119.458 116.741 2.717 RESID 211 (L): HA 4.912 4.912 4.503 0.409 RESID 211 (L): C 174.437 174.437 178.666 -4.229 RESID 211 (L): CA 56.148 56.148 56.335 -0.187 RESID 211 (L): CB 41.300 41.300 41.653 -0.353 RESID 211 (L): H 8.921 8.921 8.450 0.471 RESID 212 (G): N 104.269 104.269 104.457 -0.188 RESID 212 (G): C 174.184 174.184 174.605 -0.421 RESID 212 (G): CA 45.883 45.883 45.643 0.240 RESID 212 (G): H 7.728 7.728 7.617 0.111 RESID 213 (Q): N 118.283 118.283 119.165 -0.882 RESID 213 (Q): HA 4.262 4.262 4.306 -0.044 RESID 213 (Q): C 175.443 175.443 176.272 -0.829 RESID 213 (Q): CA 56.735 56.735 56.791 -0.056 RESID 213 (Q): CB 31.736 31.736 30.490 1.246 RESID 213 (Q): H 7.829 7.829 7.497 0.332 RESID 214 (F): N 117.348 117.348 116.460 0.888 RESID 214 (F): HA 4.784 4.784 4.894 -0.110 RESID 214 (F): C 172.379 172.379 173.550 -1.171 RESID 214 (F): CA 55.637 55.637 55.684 -0.047 RESID 214 (F): CB 41.110 41.110 40.738 0.372 RESID 214 (F): H 8.333 8.333 7.711 0.622 RESID 215 (D): N 118.416 118.416 119.052 -0.636 RESID 215 (D): HA 4.744 4.744 4.875 -0.131 RESID 215 (D): C 175.595 175.595 174.973 0.622 RESID 215 (D): CA 54.144 54.144 53.377 0.767 RESID 215 (D): CB 41.347 41.347 40.831 0.516 RESID 215 (D): H 8.277 8.277 8.738 -0.461 RESID 216 (V): N 121.240 121.240 122.264 -1.024 RESID 216 (V): HA 4.724 4.724 4.457 0.267 RESID 216 (V): CA 57.710 57.710 58.819 -1.109 RESID 216 (V): CB 34.908 34.908 33.953 0.955 RESID 216 (V): H 6.952 6.952 7.842 -0.890 RESID 217 (P): HA 4.573 4.573 4.552 0.021 RESID 217 (P): C 175.090 175.090 175.221 -0.131 RESID 217 (P): CA 62.826 62.826 62.948 -0.122 RESID 217 (P): CB 31.918 31.918 32.229 -0.311 RESID 218 (V): N 120.582 120.582 122.014 -1.432 RESID 218 (V): HA 4.817 4.817 4.894 -0.077 RESID 218 (V): C 174.878 174.878 175.753 -0.875 RESID 218 (V): CA 59.860 59.860 60.874 -1.014 RESID 218 (V): CB 35.950 35.950 34.530 1.420 RESID 218 (V): H 8.107 8.107 8.148 -0.041 RESID 219 (I): N 125.822 125.822 125.082 0.740 RESID 219 (I): HA 4.440 4.440 4.585 -0.145 RESID 219 (I): C 175.690 175.690 174.675 1.015 RESID 219 (I): CA 59.507 59.507 60.120 -0.613 RESID 219 (I): CB 40.480 40.480 40.728 -0.248 RESID 219 (I): H 8.845 8.845 9.043 -0.198 RESID 220 (F): N 126.126 126.126 126.929 -0.803 RESID 220 (F): HA 5.320 5.320 5.070 0.250 RESID 220 (F): C 175.260 175.260 175.236 0.024 RESID 220 (F): CA 58.438 58.438 56.724 1.714 RESID 220 (F): CB 41.983 41.983 39.491 2.492 RESID 220 (F): H 8.103 8.103 8.963 -0.860 RESID 221 (I): N 124.840 124.840 126.839 -1.999 RESID 221 (I): HA 5.361 5.361 5.185 0.176 RESID 221 (I): C 175.464 175.464 175.802 -0.338 RESID 221 (I): CA 60.751 60.751 60.519 0.232 RESID 221 (I): CB 37.966 37.966 37.697 0.269 RESID 221 (I): H 8.420 8.420 8.398 0.022 RESID 222 (T): N 115.843 115.843 121.523 -5.680 RESID 222 (T): HA 5.722 5.722 5.203 0.519 RESID 222 (T): C 172.587 172.587 173.637 -1.050 RESID 222 (T): CA 58.885 58.885 59.904 -1.019 RESID 222 (T): CB 69.908 69.908 71.681 -1.773 RESID 222 (T): H 8.005 8.005 9.050 -1.045 RESID 223 (A): N 131.836 131.836 125.371 6.465 RESID 223 (A): HA 4.498 4.498 4.513 -0.015 RESID 223 (A): C 176.059 176.059 176.186 -0.127 RESID 223 (A): CA 52.033 52.033 51.507 0.526 RESID 223 (A): CB 19.680 19.680 19.178 0.502 RESID 223 (A): H 9.495 9.495 8.554 0.941 RESID 224 (Y): N 119.898 119.898 118.615 1.283 RESID 224 (Y): HA 5.250 5.250 4.860 0.390 RESID 224 (Y): CA 55.300 55.300 55.012 0.288 RESID 224 (Y): CB 38.830 38.830 38.009 0.821 RESID 224 (Y): H 9.707 9.707 7.399 2.308 RESID 225 (P): HA 3.880 3.880 4.189 -0.309 RESID 225 (P): C 177.772 177.772 178.116 -0.344 RESID 225 (P): CA 65.160 65.160 65.246 -0.086 RESID 225 (P): CB 32.014 32.014 32.072 -0.057 RESID 226 (E): N 119.771 119.771 117.529 2.242 RESID 226 (E): HA 4.102 4.102 4.084 0.018 RESID 226 (E): C 178.637 178.637 177.575 1.062 RESID 226 (E): CA 59.149 59.149 58.732 0.417 RESID 226 (E): CB 27.440 27.440 28.427 -0.987 RESID 226 (E): H 10.146 10.146 8.805 1.341 RESID 227 (R): N 119.678 119.678 119.018 0.660 RESID 227 (R): HA 4.096 4.096 4.185 -0.089 RESID 227 (R): C 176.804 176.804 177.998 -1.194 RESID 227 (R): CA 58.118 58.118 58.247 -0.129 RESID 227 (R): CB 30.062 30.062 30.055 0.007 RESID 227 (R): H 7.952 7.952 7.427 0.525 RESID 228 (L): N 116.682 116.682 119.682 -3.000 RESID 228 (L): HA 4.133 4.133 4.097 0.036 RESID 228 (L): C 177.198 177.198 177.717 -0.519 RESID 228 (L): CA 55.209 55.209 56.046 -0.837 RESID 228 (L): CB 43.142 43.142 42.288 0.855 RESID 228 (L): H 7.633 7.633 7.573 0.060 RESID 229 (L): N 120.432 120.432 116.289 4.143 RESID 229 (L): HA 4.552 4.552 4.209 0.343 RESID 229 (L): C 176.861 176.861 177.065 -0.204 RESID 229 (L): CA 54.065 54.065 55.604 -1.539 RESID 229 (L): CB 41.061 41.061 41.340 -0.279 RESID 229 (L): H 7.299 7.299 7.631 -0.332 RESID 230 (T): N 111.061 111.061 114.024 -2.963 RESID 230 (T): HA 4.320 4.320 4.454 -0.134 RESID 230 (T): C 175.564 175.564 175.432 0.132 RESID 230 (T): CA 61.865 61.865 61.422 0.443 RESID 230 (T): CB 69.888 69.888 69.507 0.381 RESID 230 (T): H 7.474 7.474 7.254 0.220 RESID 231 (G): N 110.256 110.256 111.354 -1.098 RESID 231 (G): C 174.123 174.123 174.377 -0.254 RESID 231 (G): CA 45.731 45.731 47.153 -1.422 RESID 231 (G): H 8.595 8.595 8.061 0.534 RESID 232 (D): N 118.907 118.907 117.638 1.269 RESID 232 (D): HA 4.557 4.557 4.670 -0.113 RESID 232 (D): C 175.125 175.125 176.859 -1.734 RESID 232 (D): CA 54.330 54.330 54.311 0.019 RESID 232 (D): CB 40.764 40.764 41.977 -1.213 RESID 232 (D): H 8.237 8.237 8.393 -0.156 RESID 233 (R): N 118.957 118.957 119.284 -0.327 RESID 233 (R): HA 4.665 4.665 4.537 0.128 RESID 233 (R): CA 53.839 53.839 55.972 -2.133 RESID 233 (R): CB 30.931 30.931 30.513 0.418 RESID 233 (R): H 7.531 7.531 7.773 -0.242 RESID 234 (P): HA 4.390 4.390 4.476 -0.086 RESID 234 (P): C 176.481 176.481 175.955 0.526 RESID 234 (P): CA 62.730 62.730 62.617 0.113 RESID 234 (P): CB 32.092 32.092 32.038 0.054 RESID 235 (E): N 123.188 123.188 120.820 2.368 RESID 235 (E): HA 4.220 4.220 4.784 -0.564 RESID 235 (E): CA 55.405 55.405 53.111 2.294 RESID 235 (E): CB 28.910 28.910 29.802 -0.892 RESID 235 (E): H 8.640 8.640 8.303 0.337 RESID 236 (P): HA 4.573 4.573 4.433 0.140 RESID 236 (P): C 176.313 176.313 176.436 -0.123 RESID 236 (P): CA 62.515 62.515 63.137 -0.622 RESID 236 (P): CB 31.870 31.870 32.254 -0.384 RESID 237 (T): N 118.410 118.410 116.323 2.087 RESID 237 (T): HA 3.808 3.808 3.982 -0.174 RESID 237 (T): C 174.155 174.155 174.195 -0.040 RESID 237 (T): CA 65.241 65.241 64.587 0.654 RESID 237 (T): CB 69.379 69.379 68.703 0.676 RESID 237 (T): H 8.094 8.094 8.491 -0.397 RESID 238 (Y): N 118.020 118.020 119.499 -1.479 RESID 238 (Y): HA 4.978 4.978 4.777 0.201 RESID 238 (Y): C 173.745 173.745 173.542 0.203 RESID 238 (Y): CA 56.602 56.602 57.206 -0.604 RESID 238 (Y): CB 41.128 41.128 39.474 1.654 RESID 238 (Y): H 8.397 8.397 8.153 0.244 RESID 239 (L): N 127.038 127.038 125.520 1.518 RESID 239 (L): HA 5.220 5.220 5.232 -0.012 RESID 239 (L): C 174.452 174.452 174.985 -0.533 RESID 239 (L): CA 54.395 54.395 54.028 0.367 RESID 239 (L): CB 45.258 45.258 45.223 0.035 RESID 239 (L): H 8.665 8.665 8.699 -0.034 RESID 240 (V): N 129.938 129.938 127.304 2.634 RESID 240 (V): HA 4.335 4.335 4.559 -0.224 RESID 240 (V): C 174.425 174.425 174.921 -0.496 RESID 240 (V): CA 61.176 61.176 60.834 0.342 RESID 240 (V): CB 34.295 34.295 34.069 0.226 RESID 240 (V): H 9.692 9.692 9.375 0.317 RESID 241 (T): N 116.880 116.880 119.104 -2.224 RESID 241 (T): HA 5.040 5.040 5.484 -0.444 RESID 241 (T): C 175.085 175.085 174.537 0.548 RESID 241 (T): CA 60.680 60.680 60.225 0.455 RESID 241 (T): CB 69.481 69.481 70.423 -0.942 RESID 241 (T): H 8.116 8.116 8.490 -0.374 RESID 242 (K): N 120.868 120.868 124.349 -3.481 RESID 242 (K): HA 4.419 4.419 4.763 -0.344 RESID 242 (K): CA 53.910 53.910 54.885 -0.975 RESID 242 (K): CB 34.800 34.800 32.517 2.283 RESID 242 (K): H 7.388 7.388 8.303 -0.915 RESID 243 (P): HA 4.435 4.435 4.354 0.081 RESID 243 (P): C 175.886 175.886 175.585 0.301 RESID 243 (P): CA 62.162 62.162 62.505 -0.343 RESID 243 (P): CB 34.322 34.322 32.151 2.171 RESID 244 (F): N 118.983 118.983 119.670 -0.687 RESID 244 (F): HA 5.286 5.286 4.987 0.299 RESID 244 (F): C 175.356 175.356 175.623 -0.267 RESID 244 (F): CA 54.426 54.426 56.117 -1.691 RESID 244 (F): CB 41.931 41.931 40.689 1.242 RESID 244 (F): H 7.917 7.917 7.411 0.506 RESID 245 (Q): N 119.327 119.327 121.419 -2.092 RESID 245 (Q): HA 4.720 4.720 4.533 0.187 RESID 245 (Q): C 177.795 177.795 176.665 1.130 RESID 245 (Q): CA 53.735 53.735 54.807 -1.072 RESID 245 (Q): CB 30.130 30.130 30.292 -0.162 RESID 245 (Q): H 8.875 8.875 8.628 0.247 RESID 246 (E): N 125.553 125.553 125.329 0.224 RESID 246 (E): HA 3.825 3.825 4.075 -0.250 RESID 246 (E): C 178.576 178.576 178.550 0.026 RESID 246 (E): CA 61.236 61.236 59.964 1.272 RESID 246 (E): CB 29.500 29.500 29.466 0.034 RESID 246 (E): H 9.501 9.501 9.246 0.255 RESID 247 (S): N 113.406 113.406 115.427 -2.021 RESID 247 (S): HA 4.050 4.050 4.299 -0.249 RESID 247 (S): C 176.709 176.709 176.552 0.157 RESID 247 (S): CA 61.710 61.710 61.463 0.247 RESID 247 (S): CB 61.442 61.442 62.752 -1.310 RESID 247 (S): H 8.873 8.873 8.434 0.439 RESID 248 (T): N 119.319 119.319 119.254 0.065 RESID 248 (T): HA 4.090 4.090 4.121 -0.031 RESID 248 (T): C 177.370 177.370 176.727 0.643 RESID 248 (T): CA 65.590 65.590 66.239 -0.649 RESID 248 (T): CB 68.582 68.582 68.462 0.120 RESID 248 (T): H 7.352 7.352 8.040 -0.688 RESID 249 (V): N 123.167 123.167 121.897 1.270 RESID 249 (V): HA 3.266 3.266 3.601 -0.335 RESID 249 (V): C 176.866 176.866 177.591 -0.725 RESID 249 (V): CA 67.641 67.641 67.077 0.564 RESID 249 (V): CB 31.290 31.290 31.071 0.219 RESID 249 (V): H 7.469 7.469 8.408 -0.939 RESID 250 (R): N 118.374 118.374 118.828 -0.454 RESID 250 (R): HA 3.759 3.759 3.883 -0.124 RESID 250 (R): C 178.607 178.607 179.205 -0.598 RESID 250 (R): CA 61.175 61.175 60.226 0.949 RESID 250 (R): CB 30.753 30.753 29.914 0.839 RESID 250 (R): H 8.446 8.446 8.268 0.178 RESID 251 (T): N 114.355 114.355 115.765 -1.410 RESID 251 (T): HA 3.950 3.950 4.080 -0.130 RESID 251 (T): C 176.339 176.339 176.588 -0.249 RESID 251 (T): CA 66.234 66.234 66.669 -0.435 RESID 251 (T): CB 68.930 68.930 68.726 0.204 RESID 251 (T): H 8.340 8.340 8.395 -0.055 RESID 252 (T): N 119.251 119.251 118.639 0.612 RESID 252 (T): HA 3.940 3.940 4.124 -0.184 RESID 252 (T): C 175.333 175.333 176.118 -0.785 RESID 252 (T): CA 67.744 67.744 67.220 0.524 RESID 252 (T): CB 67.891 67.891 68.422 -0.531 RESID 252 (T): H 7.935 7.935 7.946 -0.011 RESID 253 (I): N 121.428 121.428 121.461 -0.033 RESID 253 (I): HA 3.211 3.211 3.497 -0.286 RESID 253 (I): C 176.478 176.478 177.456 -0.978 RESID 253 (I): CA 66.695 66.695 65.283 1.412 RESID 253 (I): CB 37.696 37.696 37.572 0.124 RESID 253 (I): H 8.262 8.262 8.357 -0.095 RESID 254 (S): N 112.268 112.268 115.155 -2.887 RESID 254 (S): HA 4.004 4.004 4.274 -0.270 RESID 254 (S): C 176.881 176.881 175.906 0.975 RESID 254 (S): CA 62.729 62.729 61.391 1.338 RESID 254 (S): CB 62.224 62.224 62.942 -0.718 RESID 254 (S): H 7.541 7.541 7.867 -0.326 RESID 255 (Q): N 120.823 120.823 121.354 -0.531 RESID 255 (Q): HA 4.032 4.032 4.337 -0.305 RESID 255 (Q): C 177.840 177.840 178.313 -0.473 RESID 255 (Q): CA 58.907 58.907 57.518 1.389 RESID 255 (Q): CB 28.839 28.839 28.662 0.177 RESID 255 (Q): H 8.006 8.006 7.361 0.645 RESID 256 (A): N 121.072 121.072 123.179 -2.107 RESID 256 (A): HA 3.977 3.977 3.679 0.298 RESID 256 (A): C 179.612 179.612 179.651 -0.039 RESID 256 (A): CA 54.335 54.335 54.396 -0.061 RESID 256 (A): CB 18.375 18.375 17.977 0.398 RESID 256 (A): H 8.134 8.134 8.127 0.007 RESID 257 (L): N 113.604 113.604 116.285 -2.681 RESID 257 (L): HA 4.238 4.238 4.367 -0.129 RESID 257 (L): C 177.969 177.969 177.563 0.406 RESID 257 (L): CA 55.244 55.244 55.376 -0.132 RESID 257 (L): CB 41.765 41.765 41.585 0.180 RESID 257 (L): H 7.543 7.543 8.069 -0.526 RESID 258 (F): N 120.976 120.976 120.446 0.530 RESID 258 (F): HA 4.353 4.353 4.486 -0.133 RESID 258 (F): C 176.674 176.674 175.524 1.150 RESID 258 (F): CA 59.971 59.971 58.295 1.676 RESID 258 (F): CB 39.406 39.406 39.904 -0.498 RESID 258 (F): H 7.811 7.811 7.785 0.026 RESID 259 (F): N 118.973 118.973 119.446 -0.473 RESID 259 (F): HA 4.447 4.447 4.212 0.235 RESID 259 (F): C 175.922 175.922 174.195 1.727 RESID 259 (F): CA 58.741 58.741 58.664 0.077 RESID 259 (F): CB 39.051 39.051 37.200 1.851 RESID 259 (F): H 8.063 8.063 7.541 0.522 RESID 260 (Q): N 120.280 120.280 116.610 3.670 RESID 260 (Q): HA 4.200 4.200 4.097 0.103 RESID 260 (Q): C 175.597 175.597 175.238 0.359 RESID 260 (Q): CA 56.408 56.408 57.151 -0.743 RESID 260 (Q): CB 29.460 29.460 27.422 2.038 RESID 260 (Q): H 7.779 7.779 8.603 -0.824 RESID 261 (N): N 118.743 118.743 119.755 -1.012 RESID 261 (N): HA 4.710 4.710 4.812 -0.102 RESID 261 (N): C 174.821 174.821 176.949 -2.128 RESID 261 (N): CA 53.285 53.285 54.726 -1.441 RESID 261 (N): CB 39.375 39.375 39.425 -0.050 RESID 261 (N): H 8.145 8.145 8.997 -0.852 RESID 262 (S): N 117.080 117.080 117.480 -0.400 RESID 262 (S): HA 4.700 4.700 4.366 0.334 RESID 262 (S): CA 56.504 56.504 61.984 -5.480 RESID 262 (S): CB 63.352 63.352 61.397 1.955 RESID 262 (S): H 8.115 8.115 8.729 -0.614 RESID 263 (P): HA 4.486 4.486 4.537 -0.051 RESID 263 (P): C 177.114 177.114 175.681 1.433 RESID 263 (P): CA 63.435 63.435 62.266 1.169 RESID 263 (P): CB 32.326 32.326 30.192 2.134 RESID 264 (T): N 113.992 113.992 117.957 -3.965 RESID 264 (T): HA 4.308 4.308 4.252 0.056 RESID 264 (T): C 174.137 174.137 175.501 -1.364 RESID 264 (T): CA 61.855 61.855 63.588 -1.733 RESID 264 (T): CB 69.866 69.866 69.336 0.530 RESID 264 (T): H 8.133 8.133 7.865 0.268 RESID 265 (A): N 127.501 127.501 132.055 -4.554 RESID 265 (A): HA 4.411 4.411 4.378 0.033 RESID 265 (A): C 176.579 176.579 176.884 -0.305 RESID 265 (A): CA 52.571 52.571 52.191 0.380 RESID 265 (A): CB 19.452 19.452 17.650 1.802 RESID 265 (A): H 8.221 8.221 8.623 -0.402 N HA C CA CB H RESID 140 (M): 2.708 0.423 0.584 0.591 1.670 -0.124 RESID 141 (G): 3.992 ----- 1.009 0.465 ----- 0.387 RESID 142 (S): -0.613 0.138 0.915 0.955 -1.131 -0.129 RESID 143 (T): 3.462 0.212 -2.925 -1.270 0.782 1.933 RESID 144 (N): -4.889 0.185 0.877 -1.024 -0.645 0.189 RESID 145 (V): 4.308 -0.335 0.610 1.727 0.444 0.164 RESID 146 (L): 0.888 -0.009 -1.306 -0.090 1.138 0.042 RESID 147 (I): -1.291 0.281 -0.137 0.350 2.251 -0.903 RESID 148 (I): -0.672 0.153 -0.445 -0.954 0.551 0.768 RESID 149 (E): -1.564 -0.416 -1.186 2.264 -2.422 0.222 RESID 150 (D): -1.277 0.136 -1.284 -1.014 0.327 0.255 RESID 151 (E): 6.656 0.180 ----- 0.614 -0.544 2.266 RESID 152 (P): ----- 0.209 0.649 -0.628 0.733 ----- RESID 153 (L): -1.701 0.030 0.941 0.526 0.296 0.912 RESID 154 (I): -0.689 0.157 -0.500 -1.643 -0.895 -0.670 RESID 155 (S): -0.924 -0.357 0.195 0.870 -0.906 0.244 RESID 156 (M): -0.404 -0.536 -0.272 0.790 1.030 -0.042 RESID 157 (Q): -0.976 0.074 1.465 0.264 -0.025 -0.455 RESID 158 (L): -0.045 0.128 -0.876 0.042 0.722 0.089 RESID 159 (E): 1.545 -0.236 -0.741 0.513 0.621 0.464 RESID 160 (D): -1.911 -0.075 0.854 0.383 -0.374 0.050 RESID 161 (L): 1.814 0.165 1.373 0.688 0.376 -0.178 RESID 162 (V): 2.775 -0.379 0.851 2.742 0.267 0.443 RESID 163 (R): -1.888 0.145 -12.431 1.490 0.588 0.256 RESID 164 (S): 2.763 -0.001 -0.380 0.731 -0.187 0.270 RESID 165 (L): 2.631 0.094 -0.611 -0.705 1.188 -0.075 RESID 166 (G): 1.259 ----- -0.508 -0.113 ----- 0.084 RESID 167 (H): 1.124 0.109 -0.073 -0.077 0.481 -0.614 RESID 168 (D): -0.702 0.076 -0.324 -0.870 -0.067 0.087 RESID 169 (I): -0.515 0.244 0.329 -1.518 -0.197 0.326 RESID 170 (A): 1.919 -0.591 0.056 0.104 -0.773 0.351 RESID 171 (G): -0.643 ----- -0.961 -0.300 ----- -0.217 RESID 172 (T): -0.455 0.006 -0.026 -0.240 -0.439 -0.085 RESID 173 (A): -3.222 -0.018 -0.655 -0.698 0.609 0.054 RESID 174 (A): -2.741 -0.151 -0.944 -1.726 2.412 -0.014 RESID 175 (T): -3.833 -0.127 -0.874 -0.527 1.440 -0.023 RESID 176 (R): 3.009 -0.274 0.348 -0.560 1.187 0.456 RESID 177 (T): 0.615 -0.346 -0.286 0.526 0.695 0.505 RESID 178 (Q): -0.975 0.094 1.204 0.067 0.514 -0.014 RESID 179 (A): 1.410 -0.136 -1.907 0.362 -0.264 0.370 RESID 180 (Q): -0.363 0.068 0.872 -0.319 -0.650 -0.527 RESID 181 (E): -0.196 -0.060 0.253 -0.076 0.324 -0.025 RESID 182 (A): -1.579 0.112 1.759 -0.112 -0.046 -0.339 RESID 183 (V): -2.520 -0.014 -0.913 -0.310 -0.380 -0.354 RESID 184 (A): -0.537 -0.009 0.670 -0.444 -0.246 -0.487 RESID 185 (K): -1.053 -0.022 -0.275 0.048 0.256 -0.462 RESID 186 (E): -0.286 -0.115 -1.317 0.230 0.059 -0.505 RESID 187 (K): -0.711 -0.245 ----- 0.572 0.112 -0.154 RESID 188 (P): ----- -0.235 -1.494 -0.021 -0.098 ----- RESID 189 (G): -2.289 ----- -0.426 -0.524 ----- -0.041 RESID 190 (L): -1.745 -0.555 -0.394 0.465 -1.307 -0.263 RESID 191 (V): 3.004 0.153 -1.025 -0.258 0.190 -0.536 RESID 192 (L): 2.863 -0.421 -0.578 0.584 -3.722 -0.282 RESID 193 (A): 4.045 -0.083 0.035 0.346 -0.267 0.847 RESID 194 (D): 4.472 -0.000 -3.259 0.222 -0.367 0.407 RESID 195 (I): -2.922 -0.199 -0.107 3.472 0.655 1.365 RESID 196 (Q): 0.205 0.130 -0.836 1.077 0.289 0.554 RESID 197 (L): 2.512 0.202 2.139 1.407 -4.681 -0.224 RESID 198 (A): -5.461 -0.009 0.055 1.963 1.484 -1.080 RESID 199 (D): -3.383 0.289 -0.377 -2.505 -1.041 0.604 RESID 200 (G): 0.798 ----- -0.253 0.426 ----- 0.058 RESID 201 (S): -0.207 -0.093 -2.049 0.645 -0.236 0.229 RESID 202 (S): -6.496 0.456 1.425 -4.361 0.530 0.245 RESID 203 (G): 4.583 ----- 0.505 -0.735 ----- 1.986 RESID 204 (I): -1.633 -0.223 0.835 1.133 0.447 0.204 RESID 205 (D): -1.324 -0.176 -0.517 0.167 -0.877 -1.135 RESID 206 (A): -3.194 0.362 -0.432 -0.780 -0.074 0.607 RESID 207 (V): -1.648 0.036 -0.494 0.481 -0.036 -0.128 RESID 208 (E): 2.254 0.037 1.296 0.582 -0.218 -0.294 RESID 209 (D): 0.390 -0.131 0.732 0.205 -0.396 0.619 RESID 210 (I): 0.699 0.012 0.005 1.301 0.656 0.093 RESID 211 (L): 2.717 0.409 -4.229 -0.187 -0.353 0.471 RESID 212 (G): -0.188 ----- -0.421 0.240 ----- 0.111 RESID 213 (Q): -0.882 -0.044 -0.829 -0.056 1.246 0.332 RESID 214 (F): 0.888 -0.110 -1.171 -0.047 0.372 0.622 RESID 215 (D): -0.636 -0.131 0.622 0.767 0.516 -0.461 RESID 216 (V): -1.024 0.267 ----- -1.109 0.955 -0.890 RESID 217 (P): ----- 0.021 -0.131 -0.122 -0.311 ----- RESID 218 (V): -1.432 -0.077 -0.875 -1.014 1.420 -0.041 RESID 219 (I): 0.740 -0.145 1.015 -0.613 -0.248 -0.198 RESID 220 (F): -0.803 0.250 0.024 1.714 2.492 -0.860 RESID 221 (I): -1.999 0.176 -0.338 0.232 0.269 0.022 RESID 222 (T): -5.680 0.519 -1.050 -1.019 -1.773 -1.045 RESID 223 (A): 6.465 -0.015 -0.127 0.526 0.502 0.941 RESID 224 (Y): 1.283 0.390 ----- 0.288 0.821 2.308 RESID 225 (P): ----- -0.309 -0.344 -0.086 -0.057 ----- RESID 226 (E): 2.242 0.018 1.062 0.417 -0.987 1.341 RESID 227 (R): 0.660 -0.089 -1.194 -0.129 0.007 0.525 RESID 228 (L): -3.000 0.036 -0.519 -0.837 0.855 0.060 RESID 229 (L): 4.143 0.343 -0.204 -1.539 -0.279 -0.332 RESID 230 (T): -2.963 -0.134 0.132 0.443 0.381 0.220 RESID 231 (G): -1.098 ----- -0.254 -1.422 ----- 0.534 RESID 232 (D): 1.269 -0.113 -1.734 0.019 -1.213 -0.156 RESID 233 (R): -0.327 0.128 ----- -2.133 0.418 -0.242 RESID 234 (P): ----- -0.086 0.526 0.113 0.054 ----- RESID 235 (E): 2.368 -0.564 ----- 2.294 -0.892 0.337 RESID 236 (P): ----- 0.140 -0.123 -0.622 -0.384 ----- RESID 237 (T): 2.087 -0.174 -0.040 0.654 0.676 -0.397 RESID 238 (Y): -1.479 0.201 0.203 -0.604 1.654 0.244 RESID 239 (L): 1.518 -0.012 -0.533 0.367 0.035 -0.034 RESID 240 (V): 2.634 -0.224 -0.496 0.342 0.226 0.317 RESID 241 (T): -2.224 -0.444 0.548 0.455 -0.942 -0.374 RESID 242 (K): -3.481 -0.344 ----- -0.975 2.283 -0.915 RESID 243 (P): ----- 0.081 0.301 -0.343 2.171 ----- RESID 244 (F): -0.687 0.299 -0.267 -1.691 1.242 0.506 RESID 245 (Q): -2.092 0.187 1.130 -1.072 -0.162 0.247 RESID 246 (E): 0.224 -0.250 0.026 1.272 0.034 0.255 RESID 247 (S): -2.021 -0.249 0.157 0.247 -1.310 0.439 RESID 248 (T): 0.065 -0.031 0.643 -0.649 0.120 -0.688 RESID 249 (V): 1.270 -0.335 -0.725 0.564 0.219 -0.939 RESID 250 (R): -0.454 -0.124 -0.598 0.949 0.839 0.178 RESID 251 (T): -1.410 -0.130 -0.249 -0.435 0.204 -0.055 RESID 252 (T): 0.612 -0.184 -0.785 0.524 -0.531 -0.011 RESID 253 (I): -0.033 -0.286 -0.978 1.412 0.124 -0.095 RESID 254 (S): -2.887 -0.270 0.975 1.338 -0.718 -0.326 RESID 255 (Q): -0.531 -0.305 -0.473 1.389 0.177 0.645 RESID 256 (A): -2.107 0.298 -0.039 -0.061 0.398 0.007 RESID 257 (L): -2.681 -0.129 0.406 -0.132 0.180 -0.526 RESID 258 (F): 0.530 -0.133 1.150 1.676 -0.498 0.026 RESID 259 (F): -0.473 0.235 1.727 0.077 1.851 0.522 RESID 260 (Q): 3.670 0.103 0.359 -0.743 2.038 -0.824 RESID 261 (N): -1.012 -0.102 -2.128 -1.441 -0.050 -0.852 RESID 262 (S): -0.400 0.334 ----- -5.480 1.955 -0.614 RESID 263 (P): ----- -0.051 1.433 1.169 2.134 ----- RESID 264 (T): -3.965 0.056 -1.364 -1.733 0.530 0.268 RESID 265 (A): -4.554 0.033 -0.305 0.380 1.802 -0.402 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 118 Average Difference: 0.152 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 135 Average Difference: -0.011 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.522 ppm Count: 119 Average Difference: 0.266 +/- 1.505 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 127 Average Difference: -0.012 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 119 Average Difference: -0.190 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 118 Average Difference: -0.075 +/- 0.619 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.658 -0.286 RESID 139 (A): C 177.850 177.850 177.256 0.594 RESID 139 (A): CA 52.408 52.408 51.864 0.545 RESID 139 (A): CB 19.579 19.579 20.171 -0.592 RESID 140 (M): N 120.049 120.049 121.389 -1.340 RESID 140 (M): HA 4.421 4.421 4.580 -0.159 RESID 140 (M): C 176.756 176.756 176.294 0.462 RESID 140 (M): CA 56.070 56.070 55.358 0.713 RESID 140 (M): CB 32.650 32.650 33.037 -0.387 RESID 140 (M): H 8.572 8.572 8.855 -0.283 RESID 141 (G): N 111.347 111.347 111.265 0.082 RESID 141 (G): C 173.854 173.854 174.138 -0.284 RESID 141 (G): CA 45.331 45.331 44.442 0.889 RESID 141 (G): H 8.515 8.515 8.540 -0.025 RESID 142 (S): N 116.088 116.088 118.339 -2.251 RESID 142 (S): HA 4.741 4.741 4.551 0.190 RESID 142 (S): C 174.411 174.411 174.744 -0.333 RESID 142 (S): CA 58.188 58.188 58.126 0.062 RESID 142 (S): CB 64.751 64.751 63.153 1.598 RESID 142 (S): H 7.980 7.980 8.339 -0.359 RESID 143 (T): N 123.817 123.817 122.162 1.655 RESID 143 (T): HA 4.594 4.594 4.335 0.259 RESID 143 (T): C 171.685 171.685 174.583 -2.898 RESID 143 (T): CA 61.526 61.526 62.487 -0.961 RESID 143 (T): CB 69.918 69.918 69.457 0.461 RESID 143 (T): H 10.544 10.544 8.149 2.395 RESID 144 (N): N 121.522 121.522 126.408 -4.886 RESID 144 (N): HA 5.129 5.129 4.780 0.349 RESID 144 (N): C 174.936 174.936 173.893 1.043 RESID 144 (N): CA 51.150 51.150 52.838 -1.688 RESID 144 (N): CB 38.750 38.750 38.518 0.232 RESID 144 (N): H 8.838 8.838 8.817 0.021 RESID 145 (V): N 124.198 124.198 121.451 2.747 RESID 145 (V): HA 4.600 4.600 4.794 -0.194 RESID 145 (V): C 175.930 175.930 175.519 0.411 RESID 145 (V): CA 62.186 62.186 60.630 1.556 RESID 145 (V): CB 34.662 34.662 33.972 0.690 RESID 145 (V): H 9.008 9.008 8.710 0.298 RESID 146 (L): N 131.305 131.305 130.517 0.788 RESID 146 (L): HA 4.951 4.951 4.929 0.022 RESID 146 (L): C 173.573 173.573 174.797 -1.224 RESID 146 (L): CA 53.505 53.505 53.670 -0.165 RESID 146 (L): CB 44.500 44.500 43.443 1.057 RESID 146 (L): H 8.785 8.785 8.963 -0.178 RESID 147 (I): N 127.623 127.623 128.748 -1.125 RESID 147 (I): HA 4.497 4.497 4.240 0.257 RESID 147 (I): C 174.228 174.228 174.611 -0.383 RESID 147 (I): CA 61.109 61.109 60.902 0.207 RESID 147 (I): CB 40.243 40.243 38.093 2.150 RESID 147 (I): H 8.198 8.198 8.898 -0.700 RESID 148 (I): N 128.919 128.919 129.342 -0.423 RESID 148 (I): HA 4.957 4.957 4.958 -0.001 RESID 148 (I): C 174.672 174.672 174.633 0.039 RESID 148 (I): CA 59.822 59.822 60.430 -0.608 RESID 148 (I): CB 38.309 38.309 37.942 0.367 RESID 148 (I): H 9.375 9.375 9.035 0.340 RESID 149 (E): N 126.260 126.260 127.468 -1.208 RESID 149 (E): HA 4.196 4.196 4.653 -0.457 RESID 149 (E): C 173.474 173.474 174.687 -1.213 RESID 149 (E): CA 57.720 57.720 55.362 2.358 RESID 149 (E): CB 30.857 30.857 33.237 -2.381 RESID 149 (E): H 8.396 8.396 8.424 -0.028 RESID 150 (D): N 124.627 124.627 126.883 -2.256 RESID 150 (D): HA 4.698 4.698 4.473 0.225 RESID 150 (D): C 175.705 175.705 176.724 -1.019 RESID 150 (D): CA 54.449 54.449 56.063 -1.614 RESID 150 (D): CB 42.112 42.112 41.685 0.427 RESID 150 (D): H 8.983 8.983 8.735 0.248 RESID 151 (E): N 127.248 127.248 120.058 7.190 RESID 151 (E): HA 4.805 4.805 4.549 0.256 RESID 151 (E): CA 54.820 54.820 53.637 1.183 RESID 151 (E): CB 29.553 29.553 30.160 -0.607 RESID 151 (E): H 10.377 10.377 8.260 2.117 RESID 152 (P): HA 4.438 4.438 4.376 0.062 RESID 152 (P): C 178.672 178.672 177.935 0.737 RESID 152 (P): CA 65.091 65.091 64.796 0.295 RESID 152 (P): CB 32.596 32.596 32.074 0.522 RESID 153 (L): N 116.564 116.564 117.562 -0.998 RESID 153 (L): HA 4.163 4.163 4.115 0.048 RESID 153 (L): C 180.216 180.216 179.157 1.059 RESID 153 (L): CA 58.354 58.354 57.575 0.779 RESID 153 (L): CB 41.717 41.717 41.549 0.168 RESID 153 (L): H 8.896 8.896 7.661 1.235 RESID 154 (I): N 117.753 117.753 118.837 -1.084 RESID 154 (I): HA 4.078 4.078 3.883 0.195 RESID 154 (I): C 177.900 177.900 177.795 0.105 RESID 154 (I): CA 62.874 62.874 64.696 -1.822 RESID 154 (I): CB 36.800 36.800 37.753 -0.953 RESID 154 (I): H 7.110 7.110 7.322 -0.212 RESID 155 (S): N 115.948 115.948 117.723 -1.775 RESID 155 (S): HA 3.817 3.817 4.137 -0.320 RESID 155 (S): C 176.890 176.890 176.626 0.264 RESID 155 (S): CA 62.662 62.662 62.440 0.222 RESID 155 (S): CB 62.218 62.218 62.772 -0.554 RESID 155 (S): H 8.648 8.648 8.308 0.340 RESID 156 (M): N 118.403 118.403 118.716 -0.313 RESID 156 (M): HA 4.218 4.218 4.616 -0.398 RESID 156 (M): C 177.999 177.999 178.259 -0.260 RESID 156 (M): CA 59.139 59.139 58.440 0.699 RESID 156 (M): CB 33.131 33.131 32.126 1.006 RESID 156 (M): H 8.511 8.511 8.370 0.141 RESID 157 (Q): N 120.125 120.125 120.493 -0.368 RESID 157 (Q): HA 4.214 4.214 4.081 0.133 RESID 157 (Q): C 179.832 179.832 178.700 1.132 RESID 157 (Q): CA 59.096 59.096 58.900 0.196 RESID 157 (Q): CB 28.500 28.500 28.724 -0.224 RESID 157 (Q): H 7.428 7.428 7.574 -0.146 RESID 158 (L): N 119.948 119.948 120.004 -0.056 RESID 158 (L): HA 4.010 4.010 3.838 0.172 RESID 158 (L): C 178.184 178.184 178.993 -0.809 RESID 158 (L): CA 57.949 57.949 58.096 -0.147 RESID 158 (L): CB 42.155 42.155 41.548 0.607 RESID 158 (L): H 8.605 8.605 8.714 -0.109 RESID 159 (E): N 121.338 121.338 119.130 2.208 RESID 159 (E): HA 3.649 3.649 3.870 -0.221 RESID 159 (E): C 178.262 178.262 178.831 -0.569 RESID 159 (E): CA 60.368 60.368 59.851 0.517 RESID 159 (E): CB 29.903 29.903 29.364 0.538 RESID 159 (E): H 8.958 8.958 8.435 0.523 RESID 160 (D): N 118.294 118.294 119.894 -1.600 RESID 160 (D): HA 4.345 4.345 4.463 -0.118 RESID 160 (D): C 179.444 179.444 178.772 0.672 RESID 160 (D): CA 57.459 57.459 57.006 0.453 RESID 160 (D): CB 40.550 40.550 41.023 -0.473 RESID 160 (D): H 8.141 8.141 7.971 0.170 RESID 161 (L): N 122.359 122.359 122.004 0.355 RESID 161 (L): HA 4.121 4.121 4.065 0.056 RESID 161 (L): C 180.241 180.241 178.415 1.826 RESID 161 (L): CA 58.595 58.595 58.212 0.383 RESID 161 (L): CB 42.630 42.630 42.033 0.597 RESID 161 (L): H 8.103 8.103 8.345 -0.242 RESID 162 (V): N 120.495 120.495 117.981 2.514 RESID 162 (V): HA 3.450 3.450 3.618 -0.168 RESID 162 (V): C 178.671 178.671 177.370 1.301 RESID 162 (V): CA 67.731 67.731 65.554 2.177 RESID 162 (V): CB 31.807 31.807 31.708 0.099 RESID 162 (V): H 8.832 8.832 8.425 0.407 RESID 163 (R): N 119.183 119.183 120.326 -1.143 RESID 163 (R): HA 4.525 4.525 4.523 0.002 RESID 163 (R): C 166.849 166.849 179.274 -12.425 RESID 163 (R): CA 59.766 59.766 59.247 0.519 RESID 163 (R): CB 30.068 30.068 30.026 0.043 RESID 163 (R): H 8.540 8.540 7.986 0.554 RESID 164 (S): N 118.241 118.241 115.791 2.450 RESID 164 (S): HA 4.327 4.327 4.291 0.036 RESID 164 (S): C 175.629 175.629 175.998 -0.369 RESID 164 (S): CA 61.533 61.533 61.387 0.146 RESID 164 (S): CB 62.569 62.569 63.051 -0.482 RESID 164 (S): H 8.370 8.370 8.284 0.086 RESID 165 (L): N 121.488 121.488 118.311 3.177 RESID 165 (L): HA 4.292 4.292 4.212 0.080 RESID 165 (L): C 176.511 176.511 177.304 -0.793 RESID 165 (L): CA 54.762 54.762 55.348 -0.586 RESID 165 (L): CB 43.578 43.578 42.257 1.321 RESID 165 (L): H 7.284 7.284 7.243 0.041 RESID 166 (G): N 106.004 106.004 104.461 1.543 RESID 166 (G): C 173.663 173.663 174.220 -0.557 RESID 166 (G): CA 44.759 44.759 44.958 -0.199 RESID 166 (G): H 7.894 7.894 7.779 0.115 RESID 167 (H): N 119.094 119.094 119.049 0.045 RESID 167 (H): HA 5.035 5.035 4.891 0.144 RESID 167 (H): C 174.072 174.072 173.708 0.364 RESID 167 (H): CA 55.259 55.259 56.049 -0.790 RESID 167 (H): CB 32.622 32.622 31.722 0.900 RESID 167 (H): H 7.023 7.023 7.834 -0.811 RESID 168 (D): N 118.751 118.751 119.251 -0.500 RESID 168 (D): HA 5.031 5.031 5.026 0.005 RESID 168 (D): C 175.156 175.156 175.188 -0.032 RESID 168 (D): CA 52.554 52.554 52.121 0.433 RESID 168 (D): CB 44.032 44.032 44.462 -0.430 RESID 168 (D): H 8.507 8.507 8.826 -0.319 RESID 169 (I): N 120.694 120.694 120.398 0.296 RESID 169 (I): HA 4.634 4.634 4.559 0.075 RESID 169 (I): C 176.435 176.435 176.079 0.356 RESID 169 (I): CA 58.223 58.223 59.524 -1.301 RESID 169 (I): CB 37.254 37.254 37.801 -0.547 RESID 169 (I): H 8.907 8.907 8.473 0.434 RESID 170 (A): N 131.903 131.903 129.519 2.384 RESID 170 (A): HA 4.232 4.232 4.813 -0.581 RESID 170 (A): C 177.231 177.231 177.141 0.090 RESID 170 (A): CA 52.666 52.666 52.519 0.147 RESID 170 (A): CB 19.713 19.713 20.453 -0.741 RESID 170 (A): H 9.123 9.123 8.830 0.293 RESID 171 (G): N 102.879 102.879 103.731 -0.852 RESID 171 (G): C 170.564 170.564 171.548 -0.984 RESID 171 (G): CA 44.739 44.739 45.020 -0.281 RESID 171 (G): H 7.147 7.147 7.380 -0.233 RESID 172 (T): N 112.386 112.386 112.991 -0.605 RESID 172 (T): HA 5.365 5.365 5.392 -0.027 RESID 172 (T): C 173.404 173.404 173.701 -0.297 RESID 172 (T): CA 59.777 59.777 59.839 -0.062 RESID 172 (T): CB 70.548 70.548 70.976 -0.428 RESID 172 (T): H 8.192 8.192 8.294 -0.102 RESID 173 (A): N 124.898 124.898 126.232 -1.334 RESID 173 (A): HA 4.742 4.742 5.003 -0.261 RESID 173 (A): C 174.821 174.821 175.333 -0.512 RESID 173 (A): CA 50.742 50.742 50.795 -0.053 RESID 173 (A): CB 22.414 22.414 22.132 0.282 RESID 173 (A): H 8.978 8.978 8.913 0.065 RESID 174 (A): N 120.742 120.742 124.052 -3.310 RESID 174 (A): HA 4.311 4.311 4.643 -0.332 RESID 174 (A): C 175.031 175.031 176.246 -1.215 RESID 174 (A): CA 51.389 51.389 52.495 -1.106 RESID 174 (A): CB 21.526 21.526 20.358 1.168 RESID 174 (A): H 8.696 8.696 9.491 -0.795 RESID 175 (T): N 103.075 103.075 107.290 -4.215 RESID 175 (T): HA 4.440 4.440 4.729 -0.289 RESID 175 (T): C 173.587 173.587 174.602 -1.015 RESID 175 (T): CA 59.317 59.317 59.708 -0.391 RESID 175 (T): CB 73.424 73.424 72.047 1.377 RESID 175 (T): H 7.169 7.169 7.211 -0.042 RESID 176 (R): N 124.671 124.671 121.582 3.089 RESID 176 (R): HA 3.797 3.797 4.042 -0.245 RESID 176 (R): C 177.830 177.830 177.455 0.375 RESID 176 (R): CA 59.852 59.852 60.356 -0.504 RESID 176 (R): CB 31.614 31.614 30.370 1.244 RESID 176 (R): H 8.790 8.790 8.286 0.504 RESID 177 (T): N 116.553 116.553 115.955 0.598 RESID 177 (T): HA 3.931 3.931 3.940 -0.009 RESID 177 (T): C 176.711 176.711 176.977 -0.266 RESID 177 (T): CA 66.718 66.718 66.587 0.131 RESID 177 (T): CB 68.840 68.840 68.082 0.758 RESID 177 (T): H 8.855 8.855 8.267 0.588 RESID 178 (Q): N 119.534 119.534 120.335 -0.801 RESID 178 (Q): HA 4.184 4.184 4.043 0.141 RESID 178 (Q): C 179.349 179.349 178.201 1.148 RESID 178 (Q): CA 58.844 58.844 58.812 0.032 RESID 178 (Q): CB 28.925 28.925 28.457 0.468 RESID 178 (Q): H 7.977 7.977 8.141 -0.164 RESID 179 (A): N 124.380 124.380 122.611 1.769 RESID 179 (A): HA 3.844 3.844 3.981 -0.137 RESID 179 (A): C 177.875 177.875 179.776 -1.901 RESID 179 (A): CA 55.636 55.636 55.276 0.360 RESID 179 (A): CB 17.738 17.738 18.028 -0.290 RESID 179 (A): H 8.059 8.059 7.769 0.290 RESID 180 (Q): N 117.680 117.680 117.293 0.387 RESID 180 (Q): HA 3.967 3.967 3.986 -0.019 RESID 180 (Q): C 179.868 179.868 178.951 0.917 RESID 180 (Q): CA 58.799 58.799 58.886 -0.087 RESID 180 (Q): CB 27.969 27.969 28.781 -0.812 RESID 180 (Q): H 7.906 7.906 8.408 -0.502 RESID 181 (E): N 119.073 119.073 120.079 -1.006 RESID 181 (E): HA 4.017 4.017 4.152 -0.135 RESID 181 (E): C 179.128 179.128 178.648 0.480 RESID 181 (E): CA 58.951 58.951 58.562 0.389 RESID 181 (E): CB 29.706 29.706 29.667 0.039 RESID 181 (E): H 8.000 8.000 7.727 0.273 RESID 182 (A): N 121.523 121.523 123.530 -2.007 RESID 182 (A): HA 4.178 4.178 4.040 0.138 RESID 182 (A): C 181.080 181.080 179.517 1.563 RESID 182 (A): CA 55.304 55.304 55.659 -0.355 RESID 182 (A): CB 18.519 18.519 18.558 -0.039 RESID 182 (A): H 8.129 8.129 8.348 -0.219 RESID 183 (V): N 115.121 115.121 114.657 0.464 RESID 183 (V): HA 4.338 4.338 4.513 -0.175 RESID 183 (V): C 176.212 176.212 177.146 -0.934 RESID 183 (V): CA 63.837 63.837 64.319 -0.482 RESID 183 (V): CB 31.623 31.623 30.953 0.670 RESID 183 (V): H 7.878 7.878 7.934 -0.056 RESID 184 (A): N 120.894 120.894 121.406 -0.512 RESID 184 (A): HA 4.192 4.192 4.165 0.027 RESID 184 (A): C 179.232 179.232 178.739 0.493 RESID 184 (A): CA 53.883 53.883 54.096 -0.213 RESID 184 (A): CB 18.519 18.519 18.789 -0.270 RESID 184 (A): H 7.390 7.390 7.549 -0.159 RESID 185 (K): N 116.551 116.551 117.307 -0.756 RESID 185 (K): HA 4.228 4.228 4.315 -0.087 RESID 185 (K): C 176.737 176.737 176.907 -0.170 RESID 185 (K): CA 57.988 57.988 57.598 0.390 RESID 185 (K): CB 33.779 33.779 33.604 0.175 RESID 185 (K): H 7.263 7.263 7.697 -0.434 RESID 186 (E): N 119.167 119.167 119.889 -0.722 RESID 186 (E): HA 4.298 4.298 4.449 -0.151 RESID 186 (E): C 173.007 173.007 174.518 -1.511 RESID 186 (E): CA 55.551 55.551 55.242 0.309 RESID 186 (E): CB 32.828 32.828 32.743 0.085 RESID 186 (E): H 7.798 7.798 8.448 -0.650 RESID 187 (K): N 126.758 126.758 127.451 -0.693 RESID 187 (K): HA 4.107 4.107 4.295 -0.188 RESID 187 (K): CA 54.033 54.033 52.649 1.384 RESID 187 (K): CB 32.495 32.495 32.113 0.382 RESID 187 (K): H 8.374 8.374 8.543 -0.169 RESID 188 (P): HA 4.513 4.513 4.601 -0.088 RESID 188 (P): C 175.011 175.011 176.278 -1.267 RESID 188 (P): CA 62.047 62.047 62.439 -0.392 RESID 188 (P): CB 32.894 32.894 32.832 0.062 RESID 189 (G): N 106.410 106.410 107.549 -1.139 RESID 189 (G): C 172.966 172.966 173.249 -0.283 RESID 189 (G): CA 44.584 44.584 44.735 -0.151 RESID 189 (G): H 8.805 8.805 8.843 -0.038 RESID 190 (L): N 117.555 117.555 119.512 -1.957 RESID 190 (L): HA 4.451 4.451 4.948 -0.497 RESID 190 (L): C 173.638 173.638 173.922 -0.284 RESID 190 (L): CA 54.929 54.929 54.942 -0.013 RESID 190 (L): CB 44.702 44.702 45.863 -1.161 RESID 190 (L): H 7.198 7.198 7.353 -0.155 RESID 191 (V): N 126.262 126.262 123.328 2.934 RESID 191 (V): HA 4.893 4.893 4.778 0.115 RESID 191 (V): C 173.150 173.150 173.522 -0.372 RESID 191 (V): CA 60.780 60.780 61.232 -0.452 RESID 191 (V): CB 35.013 35.013 35.280 -0.267 RESID 191 (V): H 8.219 8.219 8.899 -0.680 RESID 192 (L): N 128.115 128.115 126.886 1.229 RESID 192 (L): HA 5.109 5.109 5.503 -0.394 RESID 192 (L): C 175.079 175.079 174.551 0.528 RESID 192 (L): CA 53.229 53.229 52.531 0.698 RESID 192 (L): CB 41.659 41.659 45.745 -4.086 RESID 192 (L): H 8.764 8.764 9.158 -0.394 RESID 193 (A): N 125.628 125.628 127.239 -1.611 RESID 193 (A): HA 5.128 5.128 5.302 -0.174 RESID 193 (A): C 174.921 174.921 174.994 -0.073 RESID 193 (A): CA 51.887 51.887 51.301 0.586 RESID 193 (A): CB 22.181 22.181 22.758 -0.577 RESID 193 (A): H 8.931 8.931 8.309 0.622 RESID 194 (D): N 124.084 124.084 120.426 3.658 RESID 194 (D): HA 5.387 5.387 5.353 0.034 RESID 194 (D): C 173.671 173.671 177.538 -3.867 RESID 194 (D): CA 52.041 52.041 52.114 -0.073 RESID 194 (D): CB 44.040 44.040 44.018 0.022 RESID 194 (D): H 8.505 8.505 8.194 0.311 RESID 195 (I): N 117.147 117.147 121.025 -3.878 RESID 195 (I): HA 4.068 4.068 4.052 0.016 RESID 195 (I): C 176.745 176.745 176.692 0.053 RESID 195 (I): CA 65.553 65.553 62.828 2.725 RESID 195 (I): CB 39.109 39.109 38.078 1.031 RESID 195 (I): H 9.353 9.353 8.301 1.052 RESID 196 (Q): N 121.376 121.376 120.838 0.538 RESID 196 (Q): HA 4.553 4.553 4.372 0.181 RESID 196 (Q): C 174.436 174.436 175.059 -0.623 RESID 196 (Q): CA 56.069 56.069 55.203 0.866 RESID 196 (Q): CB 28.371 28.371 28.940 -0.569 RESID 196 (Q): H 8.454 8.454 8.429 0.025 RESID 197 (L): N 127.637 127.637 125.294 2.343 RESID 197 (L): HA 4.655 4.655 4.499 0.156 RESID 197 (L): C 180.172 180.172 177.920 2.252 RESID 197 (L): CA 54.928 54.928 53.504 1.425 RESID 197 (L): CB 38.236 38.236 43.220 -4.984 RESID 197 (L): H 7.751 7.751 7.938 -0.187 RESID 198 (A): N 119.033 119.033 124.735 -5.702 RESID 198 (A): HA 4.112 4.112 4.068 0.044 RESID 198 (A): C 178.275 178.275 178.486 -0.211 RESID 198 (A): CA 56.750 56.750 54.934 1.815 RESID 198 (A): CB 20.333 20.333 18.804 1.529 RESID 198 (A): H 7.753 7.753 9.034 -1.281 RESID 199 (D): N 113.794 113.794 117.625 -3.831 RESID 199 (D): HA 4.746 4.746 4.516 0.230 RESID 199 (D): C 177.074 177.074 177.318 -0.244 RESID 199 (D): CA 52.247 52.247 54.261 -2.014 RESID 199 (D): CB 40.258 40.258 41.122 -0.864 RESID 199 (D): H 8.590 8.590 8.143 0.447 RESID 200 (G): N 107.706 107.706 106.707 0.999 RESID 200 (G): C 174.375 174.375 173.855 0.520 RESID 200 (G): CA 45.253 45.253 45.024 0.229 RESID 200 (G): H 7.755 7.755 7.684 0.071 RESID 201 (S): N 115.397 115.397 114.917 0.480 RESID 201 (S): HA 4.333 4.333 4.527 -0.194 RESID 201 (S): C 172.199 172.199 173.904 -1.705 RESID 201 (S): CA 58.962 58.962 57.310 1.652 RESID 201 (S): CB 64.008 64.008 63.615 0.393 RESID 201 (S): H 7.837 7.837 7.882 -0.045 RESID 202 (S): N 111.618 111.618 119.236 -7.618 RESID 202 (S): HA 5.530 5.530 5.033 0.497 RESID 202 (S): C 177.991 177.991 176.685 1.306 RESID 202 (S): CA 54.380 54.380 58.177 -3.797 RESID 202 (S): CB 64.986 64.986 63.587 1.399 RESID 202 (S): H 8.845 8.845 8.435 0.410 RESID 203 (G): N 118.568 118.568 113.719 4.849 RESID 203 (G): C 176.129 176.129 175.647 0.482 RESID 203 (G): CA 46.211 46.211 46.891 -0.680 RESID 203 (G): H 11.030 11.030 8.935 2.095 RESID 204 (I): N 119.896 119.896 121.376 -1.480 RESID 204 (I): HA 3.749 3.749 3.952 -0.203 RESID 204 (I): C 177.985 177.985 177.071 0.914 RESID 204 (I): CA 66.116 66.116 64.934 1.182 RESID 204 (I): CB 38.216 38.216 37.757 0.459 RESID 204 (I): H 8.056 8.056 7.840 0.216 RESID 205 (D): N 119.187 119.187 120.659 -1.472 RESID 205 (D): HA 4.386 4.386 4.574 -0.188 RESID 205 (D): C 177.677 177.677 178.218 -0.541 RESID 205 (D): CA 57.136 57.136 57.113 0.023 RESID 205 (D): CB 39.672 39.672 40.604 -0.932 RESID 205 (D): H 6.743 6.743 7.865 -1.122 RESID 206 (A): N 119.203 119.203 122.386 -3.183 RESID 206 (A): HA 4.390 4.390 4.008 0.382 RESID 206 (A): C 179.159 179.159 179.585 -0.426 RESID 206 (A): CA 54.400 54.400 55.222 -0.822 RESID 206 (A): CB 18.530 18.530 18.554 -0.024 RESID 206 (A): H 8.046 8.046 7.444 0.602 RESID 207 (V): N 117.439 117.439 119.164 -1.725 RESID 207 (V): HA 3.448 3.448 3.513 -0.065 RESID 207 (V): C 177.561 177.561 178.206 -0.645 RESID 207 (V): CA 67.581 67.581 67.207 0.374 RESID 207 (V): CB 31.701 31.701 31.570 0.131 RESID 207 (V): H 8.143 8.143 8.159 -0.016 RESID 208 (E): N 121.267 121.267 119.064 2.203 RESID 208 (E): HA 3.960 3.960 3.912 0.048 RESID 208 (E): C 180.253 180.253 179.116 1.137 RESID 208 (E): CA 60.142 60.142 59.654 0.488 RESID 208 (E): CB 28.984 28.984 29.197 -0.213 RESID 208 (E): H 8.269 8.269 8.552 -0.283 RESID 209 (D): N 120.452 120.452 119.719 0.733 RESID 209 (D): HA 4.225 4.225 4.351 -0.126 RESID 209 (D): C 179.720 179.720 178.108 1.612 RESID 209 (D): CA 57.255 57.255 57.010 0.245 RESID 209 (D): CB 40.434 40.434 40.938 -0.505 RESID 209 (D): H 8.406 8.406 7.817 0.589 RESID 210 (I): N 122.144 122.144 119.649 2.495 RESID 210 (I): HA 3.484 3.484 3.388 0.096 RESID 210 (I): C 177.600 177.600 177.813 -0.213 RESID 210 (I): CA 66.071 66.071 64.906 1.165 RESID 210 (I): CB 38.759 38.759 37.910 0.848 RESID 210 (I): H 7.691 7.691 7.565 0.126 RESID 211 (L): N 119.458 119.458 118.374 1.084 RESID 211 (L): HA 4.912 4.912 4.342 0.570 RESID 211 (L): C 174.437 174.437 179.143 -4.706 RESID 211 (L): CA 56.148 56.148 57.360 -1.212 RESID 211 (L): CB 41.300 41.300 40.944 0.356 RESID 211 (L): H 8.921 8.921 8.519 0.402 RESID 212 (G): N 104.269 104.269 104.172 0.097 RESID 212 (G): C 174.184 174.184 174.657 -0.473 RESID 212 (G): CA 45.883 45.883 45.945 -0.062 RESID 212 (G): H 7.728 7.728 7.939 -0.211 RESID 213 (Q): N 118.283 118.283 118.172 0.111 RESID 213 (Q): HA 4.262 4.262 4.397 -0.135 RESID 213 (Q): C 175.443 175.443 176.117 -0.674 RESID 213 (Q): CA 56.735 56.735 56.353 0.382 RESID 213 (Q): CB 31.736 31.736 31.065 0.671 RESID 213 (Q): H 7.829 7.829 7.630 0.199 RESID 214 (F): N 117.348 117.348 117.889 -0.541 RESID 214 (F): HA 4.784 4.784 4.797 -0.013 RESID 214 (F): C 172.379 172.379 174.086 -1.707 RESID 214 (F): CA 55.637 55.637 55.102 0.534 RESID 214 (F): CB 41.110 41.110 40.904 0.206 RESID 214 (F): H 8.333 8.333 7.968 0.365 RESID 215 (D): N 118.416 118.416 121.070 -2.654 RESID 215 (D): HA 4.744 4.744 4.999 -0.255 RESID 215 (D): C 175.595 175.595 174.710 0.885 RESID 215 (D): CA 54.144 54.144 53.825 0.319 RESID 215 (D): CB 41.347 41.347 40.444 0.903 RESID 215 (D): H 8.277 8.277 8.639 -0.362 RESID 216 (V): N 121.240 121.240 121.223 0.017 RESID 216 (V): HA 4.724 4.724 4.541 0.183 RESID 216 (V): CA 57.710 57.710 58.948 -1.238 RESID 216 (V): CB 34.908 34.908 34.987 -0.079 RESID 216 (V): H 6.952 6.952 8.119 -1.167 RESID 217 (P): HA 4.573 4.573 4.722 -0.149 RESID 217 (P): C 175.090 175.090 175.086 0.004 RESID 217 (P): CA 62.826 62.826 63.135 -0.309 RESID 217 (P): CB 31.918 31.918 32.587 -0.669 RESID 218 (V): N 120.582 120.582 121.425 -0.843 RESID 218 (V): HA 4.817 4.817 4.784 0.033 RESID 218 (V): C 174.878 174.878 175.463 -0.585 RESID 218 (V): CA 59.860 59.860 60.928 -1.068 RESID 218 (V): CB 35.950 35.950 34.892 1.058 RESID 218 (V): H 8.107 8.107 8.284 -0.177 RESID 219 (I): N 125.822 125.822 125.474 0.348 RESID 219 (I): HA 4.440 4.440 4.547 -0.107 RESID 219 (I): C 175.690 175.690 174.551 1.139 RESID 219 (I): CA 59.507 59.507 60.129 -0.622 RESID 219 (I): CB 40.480 40.480 40.428 0.052 RESID 219 (I): H 8.845 8.845 8.944 -0.099 RESID 220 (F): N 126.126 126.126 127.087 -0.961 RESID 220 (F): HA 5.320 5.320 5.033 0.287 RESID 220 (F): C 175.260 175.260 175.273 -0.013 RESID 220 (F): CA 58.438 58.438 56.447 1.991 RESID 220 (F): CB 41.983 41.983 39.023 2.960 RESID 220 (F): H 8.103 8.103 9.313 -1.210 RESID 221 (I): N 124.840 124.840 126.919 -2.079 RESID 221 (I): HA 5.361 5.361 5.102 0.259 RESID 221 (I): C 175.464 175.464 175.672 -0.208 RESID 221 (I): CA 60.751 60.751 61.130 -0.379 RESID 221 (I): CB 37.966 37.966 37.791 0.175 RESID 221 (I): H 8.420 8.420 8.123 0.297 RESID 222 (T): N 115.843 115.843 121.871 -6.028 RESID 222 (T): HA 5.722 5.722 5.314 0.408 RESID 222 (T): C 172.587 172.587 173.346 -0.759 RESID 222 (T): CA 58.885 58.885 60.491 -1.606 RESID 222 (T): CB 69.908 69.908 72.078 -2.170 RESID 222 (T): H 8.005 8.005 8.927 -0.922 RESID 223 (A): N 131.836 131.836 126.775 5.061 RESID 223 (A): HA 4.498 4.498 4.505 -0.007 RESID 223 (A): C 176.059 176.059 176.029 0.030 RESID 223 (A): CA 52.033 52.033 51.323 0.710 RESID 223 (A): CB 19.680 19.680 19.548 0.132 RESID 223 (A): H 9.495 9.495 8.525 0.970 RESID 224 (Y): N 119.898 119.898 118.882 1.016 RESID 224 (Y): HA 5.250 5.250 4.841 0.409 RESID 224 (Y): CA 55.300 55.300 54.806 0.494 RESID 224 (Y): CB 38.830 38.830 38.212 0.618 RESID 224 (Y): H 9.707 9.707 7.402 2.305 RESID 225 (P): HA 3.880 3.880 4.189 -0.309 RESID 225 (P): C 177.772 177.772 178.458 -0.686 RESID 225 (P): CA 65.160 65.160 65.122 0.038 RESID 225 (P): CB 32.014 32.014 32.068 -0.054 RESID 226 (E): N 119.771 119.771 117.580 2.191 RESID 226 (E): HA 4.102 4.102 4.094 0.008 RESID 226 (E): C 178.637 178.637 178.509 0.128 RESID 226 (E): CA 59.149 59.149 58.930 0.219 RESID 226 (E): CB 27.440 27.440 28.264 -0.824 RESID 226 (E): H 10.146 10.146 8.700 1.446 RESID 227 (R): N 119.678 119.678 118.392 1.286 RESID 227 (R): HA 4.096 4.096 4.143 -0.047 RESID 227 (R): C 176.804 176.804 176.447 0.357 RESID 227 (R): CA 58.118 58.118 57.816 0.302 RESID 227 (R): CB 30.062 30.062 29.982 0.080 RESID 227 (R): H 7.952 7.952 7.859 0.093 RESID 228 (L): N 116.682 116.682 116.760 -0.078 RESID 228 (L): HA 4.133 4.133 4.208 -0.075 RESID 228 (L): C 177.198 177.198 177.599 -0.401 RESID 228 (L): CA 55.209 55.209 55.052 0.157 RESID 228 (L): CB 43.142 43.142 42.413 0.729 RESID 228 (L): H 7.633 7.633 7.655 -0.022 RESID 229 (L): N 120.432 120.432 118.066 2.366 RESID 229 (L): HA 4.552 4.552 4.253 0.299 RESID 229 (L): C 176.861 176.861 177.318 -0.457 RESID 229 (L): CA 54.065 54.065 55.769 -1.704 RESID 229 (L): CB 41.061 41.061 42.061 -1.000 RESID 229 (L): H 7.299 7.299 7.036 0.263 RESID 230 (T): N 111.061 111.061 112.745 -1.684 RESID 230 (T): HA 4.320 4.320 4.411 -0.091 RESID 230 (T): C 175.564 175.564 174.358 1.206 RESID 230 (T): CA 61.865 61.865 61.583 0.282 RESID 230 (T): CB 69.888 69.888 68.468 1.420 RESID 230 (T): H 7.474 7.474 7.420 0.054 RESID 231 (G): N 110.256 110.256 109.727 0.529 RESID 231 (G): C 174.123 174.123 173.989 0.134 RESID 231 (G): CA 45.731 45.731 46.173 -0.442 RESID 231 (G): H 8.595 8.595 8.141 0.454 RESID 232 (D): N 118.907 118.907 117.247 1.660 RESID 232 (D): HA 4.557 4.557 4.629 -0.072 RESID 232 (D): C 175.125 175.125 175.430 -0.305 RESID 232 (D): CA 54.330 54.330 54.610 -0.280 RESID 232 (D): CB 40.764 40.764 40.691 0.073 RESID 232 (D): H 8.237 8.237 8.511 -0.274 RESID 233 (R): N 118.957 118.957 121.407 -2.450 RESID 233 (R): HA 4.665 4.665 4.876 -0.211 RESID 233 (R): CA 53.839 53.839 54.217 -0.378 RESID 233 (R): CB 30.931 30.931 30.092 0.839 RESID 233 (R): H 7.531 7.531 8.134 -0.603 RESID 234 (P): HA 4.390 4.390 4.400 -0.010 RESID 234 (P): C 176.481 176.481 176.307 0.174 RESID 234 (P): CA 62.730 62.730 62.476 0.254 RESID 234 (P): CB 32.092 32.092 32.146 -0.054 RESID 235 (E): N 123.188 123.188 119.745 3.443 RESID 235 (E): HA 4.220 4.220 4.343 -0.123 RESID 235 (E): CA 55.405 55.405 55.255 0.150 RESID 235 (E): CB 28.910 28.910 29.480 -0.570 RESID 235 (E): H 8.640 8.640 8.349 0.291 RESID 236 (P): HA 4.573 4.573 4.392 0.181 RESID 236 (P): C 176.313 176.313 176.532 -0.219 RESID 236 (P): CA 62.515 62.515 63.016 -0.501 RESID 236 (P): CB 31.870 31.870 32.146 -0.276 RESID 237 (T): N 118.410 118.410 116.095 2.315 RESID 237 (T): HA 3.808 3.808 3.920 -0.112 RESID 237 (T): C 174.155 174.155 174.201 -0.046 RESID 237 (T): CA 65.241 65.241 64.156 1.085 RESID 237 (T): CB 69.379 69.379 68.575 0.804 RESID 237 (T): H 8.094 8.094 8.268 -0.174 RESID 238 (Y): N 118.020 118.020 119.479 -1.459 RESID 238 (Y): HA 4.978 4.978 4.756 0.222 RESID 238 (Y): C 173.745 173.745 173.326 0.419 RESID 238 (Y): CA 56.602 56.602 56.541 0.061 RESID 238 (Y): CB 41.128 41.128 38.815 2.313 RESID 238 (Y): H 8.397 8.397 8.067 0.330 RESID 239 (L): N 127.038 127.038 126.082 0.956 RESID 239 (L): HA 5.220 5.220 5.301 -0.081 RESID 239 (L): C 174.452 174.452 175.075 -0.623 RESID 239 (L): CA 54.395 54.395 54.060 0.335 RESID 239 (L): CB 45.258 45.258 45.047 0.211 RESID 239 (L): H 8.665 8.665 8.670 -0.005 RESID 240 (V): N 129.938 129.938 127.208 2.730 RESID 240 (V): HA 4.335 4.335 4.527 -0.192 RESID 240 (V): C 174.425 174.425 175.072 -0.647 RESID 240 (V): CA 61.176 61.176 61.151 0.025 RESID 240 (V): CB 34.295 34.295 34.881 -0.586 RESID 240 (V): H 9.692 9.692 9.257 0.435 RESID 241 (T): N 116.880 116.880 119.551 -2.671 RESID 241 (T): HA 5.040 5.040 5.383 -0.343 RESID 241 (T): C 175.085 175.085 174.705 0.380 RESID 241 (T): CA 60.680 60.680 60.601 0.079 RESID 241 (T): CB 69.481 69.481 69.926 -0.445 RESID 241 (T): H 8.116 8.116 8.495 -0.379 RESID 242 (K): N 120.868 120.868 124.819 -3.951 RESID 242 (K): HA 4.419 4.419 4.877 -0.458 RESID 242 (K): CA 53.910 53.910 54.364 -0.454 RESID 242 (K): CB 34.800 34.800 32.778 2.022 RESID 242 (K): H 7.388 7.388 8.190 -0.802 RESID 243 (P): HA 4.435 4.435 4.274 0.161 RESID 243 (P): C 175.886 175.886 175.810 0.076 RESID 243 (P): CA 62.162 62.162 62.462 -0.300 RESID 243 (P): CB 34.322 34.322 31.977 2.345 RESID 244 (F): N 118.983 118.983 119.877 -0.894 RESID 244 (F): HA 5.286 5.286 5.078 0.208 RESID 244 (F): C 175.356 175.356 175.445 -0.089 RESID 244 (F): CA 54.426 54.426 55.543 -1.117 RESID 244 (F): CB 41.931 41.931 40.347 1.584 RESID 244 (F): H 7.917 7.917 7.212 0.705 RESID 245 (Q): N 119.327 119.327 120.113 -0.786 RESID 245 (Q): HA 4.720 4.720 4.634 0.086 RESID 245 (Q): C 177.795 177.795 176.661 1.134 RESID 245 (Q): CA 53.735 53.735 54.700 -0.965 RESID 245 (Q): CB 30.130 30.130 30.220 -0.090 RESID 245 (Q): H 8.875 8.875 8.711 0.164 RESID 246 (E): N 125.553 125.553 125.326 0.227 RESID 246 (E): HA 3.825 3.825 4.099 -0.274 RESID 246 (E): C 178.576 178.576 178.339 0.237 RESID 246 (E): CA 61.236 61.236 60.024 1.212 RESID 246 (E): CB 29.500 29.500 29.443 0.057 RESID 246 (E): H 9.501 9.501 9.276 0.225 RESID 247 (S): N 113.406 113.406 114.232 -0.826 RESID 247 (S): HA 4.050 4.050 4.308 -0.258 RESID 247 (S): C 176.709 176.709 176.878 -0.169 RESID 247 (S): CA 61.710 61.710 62.122 -0.412 RESID 247 (S): CB 61.442 61.442 62.638 -1.196 RESID 247 (S): H 8.873 8.873 8.522 0.351 RESID 248 (T): N 119.319 119.319 120.164 -0.845 RESID 248 (T): HA 4.090 4.090 4.059 0.031 RESID 248 (T): C 177.370 177.370 176.722 0.648 RESID 248 (T): CA 65.590 65.590 66.590 -1.000 RESID 248 (T): CB 68.582 68.582 68.517 0.065 RESID 248 (T): H 7.352 7.352 8.135 -0.783 RESID 249 (V): N 123.167 123.167 121.642 1.525 RESID 249 (V): HA 3.266 3.266 3.527 -0.261 RESID 249 (V): C 176.866 176.866 177.688 -0.822 RESID 249 (V): CA 67.641 67.641 66.474 1.167 RESID 249 (V): CB 31.290 31.290 30.785 0.505 RESID 249 (V): H 7.469 7.469 8.425 -0.956 RESID 250 (R): N 118.374 118.374 119.062 -0.688 RESID 250 (R): HA 3.759 3.759 3.853 -0.094 RESID 250 (R): C 178.607 178.607 179.145 -0.538 RESID 250 (R): CA 61.175 61.175 60.425 0.750 RESID 250 (R): CB 30.753 30.753 29.927 0.826 RESID 250 (R): H 8.446 8.446 8.507 -0.061 RESID 251 (T): N 114.355 114.355 116.432 -2.077 RESID 251 (T): HA 3.950 3.950 3.948 0.002 RESID 251 (T): C 176.339 176.339 176.779 -0.440 RESID 251 (T): CA 66.234 66.234 66.796 -0.562 RESID 251 (T): CB 68.930 68.930 68.579 0.352 RESID 251 (T): H 8.340 8.340 8.305 0.035 RESID 252 (T): N 119.251 119.251 119.168 0.083 RESID 252 (T): HA 3.940 3.940 3.972 -0.032 RESID 252 (T): C 175.333 175.333 176.451 -1.118 RESID 252 (T): CA 67.744 67.744 66.937 0.807 RESID 252 (T): CB 67.891 67.891 68.713 -0.822 RESID 252 (T): H 7.935 7.935 7.962 -0.027 RESID 253 (I): N 121.428 121.428 122.234 -0.806 RESID 253 (I): HA 3.211 3.211 3.446 -0.235 RESID 253 (I): C 176.478 176.478 177.531 -1.053 RESID 253 (I): CA 66.695 66.695 65.368 1.327 RESID 253 (I): CB 37.696 37.696 37.469 0.227 RESID 253 (I): H 8.262 8.262 8.512 -0.250 RESID 254 (S): N 112.268 112.268 114.743 -2.475 RESID 254 (S): HA 4.004 4.004 4.125 -0.121 RESID 254 (S): C 176.881 176.881 176.760 0.121 RESID 254 (S): CA 62.729 62.729 62.016 0.714 RESID 254 (S): CB 62.224 62.224 63.153 -0.929 RESID 254 (S): H 7.541 7.541 7.890 -0.349 RESID 255 (Q): N 120.823 120.823 119.923 0.900 RESID 255 (Q): HA 4.032 4.032 4.255 -0.223 RESID 255 (Q): C 177.840 177.840 178.298 -0.458 RESID 255 (Q): CA 58.907 58.907 58.332 0.575 RESID 255 (Q): CB 28.839 28.839 28.503 0.336 RESID 255 (Q): H 8.006 8.006 7.909 0.097 RESID 256 (A): N 121.072 121.072 122.539 -1.467 RESID 256 (A): HA 3.977 3.977 3.511 0.466 RESID 256 (A): C 179.612 179.612 180.127 -0.515 RESID 256 (A): CA 54.335 54.335 54.202 0.133 RESID 256 (A): CB 18.375 18.375 17.849 0.526 RESID 256 (A): H 8.134 8.134 8.116 0.018 RESID 257 (L): N 113.604 113.604 117.834 -4.230 RESID 257 (L): HA 4.238 4.238 4.186 0.052 RESID 257 (L): C 177.969 177.969 179.399 -1.430 RESID 257 (L): CA 55.244 55.244 56.700 -1.456 RESID 257 (L): CB 41.765 41.765 41.828 -0.063 RESID 257 (L): H 7.543 7.543 7.643 -0.100 RESID 258 (F): N 120.976 120.976 119.820 1.156 RESID 258 (F): HA 4.353 4.353 4.313 0.040 RESID 258 (F): C 176.674 176.674 175.559 1.115 RESID 258 (F): CA 59.971 59.971 59.288 0.683 RESID 258 (F): CB 39.406 39.406 39.577 -0.171 RESID 258 (F): H 7.811 7.811 7.698 0.113 RESID 259 (F): N 118.973 118.973 118.365 0.608 RESID 259 (F): HA 4.447 4.447 4.441 0.006 RESID 259 (F): C 175.922 175.922 174.979 0.943 RESID 259 (F): CA 58.741 58.741 57.885 0.856 RESID 259 (F): CB 39.051 39.051 40.191 -1.140 RESID 259 (F): H 8.063 8.063 7.414 0.649 RESID 260 (Q): N 120.280 120.280 120.920 -0.640 RESID 260 (Q): HA 4.200 4.200 4.117 0.083 RESID 260 (Q): C 175.597 175.597 175.620 -0.023 RESID 260 (Q): CA 56.408 56.408 55.241 1.167 RESID 260 (Q): CB 29.460 29.460 29.645 -0.185 RESID 260 (Q): H 7.779 7.779 7.280 0.499 RESID 261 (N): N 118.743 118.743 124.040 -5.297 RESID 261 (N): HA 4.710 4.710 4.521 0.189 RESID 261 (N): C 174.821 174.821 174.688 0.133 RESID 261 (N): CA 53.285 53.285 54.011 -0.726 RESID 261 (N): CB 39.375 39.375 38.856 0.519 RESID 261 (N): H 8.145 8.145 8.481 -0.336 RESID 262 (S): N 117.080 117.080 119.725 -2.645 RESID 262 (S): HA 4.700 4.700 4.847 -0.147 RESID 262 (S): CA 56.504 56.504 55.521 0.983 RESID 262 (S): CB 63.352 63.352 63.281 0.071 RESID 262 (S): H 8.115 8.115 8.484 -0.369 RESID 263 (P): HA 4.486 4.486 4.548 -0.062 RESID 263 (P): C 177.114 177.114 177.237 -0.123 RESID 263 (P): CA 63.435 63.435 63.950 -0.515 RESID 263 (P): CB 32.326 32.326 31.828 0.498 RESID 264 (T): N 113.992 113.992 110.309 3.683 RESID 264 (T): HA 4.308 4.308 4.222 0.086 RESID 264 (T): C 174.137 174.137 174.641 -0.504 RESID 264 (T): CA 61.855 61.855 62.348 -0.493 RESID 264 (T): CB 69.866 69.866 68.767 1.099 RESID 264 (T): H 8.133 8.133 7.896 0.237 RESID 265 (A): N 127.501 127.501 125.442 2.059 RESID 265 (A): HA 4.411 4.411 4.602 -0.191 RESID 265 (A): C 176.579 176.579 175.943 0.636 RESID 265 (A): CA 52.571 52.571 52.103 0.468 RESID 265 (A): CB 19.452 19.452 19.704 -0.252 RESID 265 (A): H 8.221 8.221 7.300 0.921 N HA C CA CB H RESID 140 (M): -1.340 -0.159 0.462 0.713 -0.387 -0.283 RESID 141 (G): 0.082 ----- -0.284 0.889 ----- -0.025 RESID 142 (S): -2.251 0.190 -0.333 0.062 1.598 -0.359 RESID 143 (T): 1.655 0.259 -2.898 -0.961 0.461 2.395 RESID 144 (N): -4.886 0.349 1.043 -1.688 0.232 0.021 RESID 145 (V): 2.747 -0.194 0.411 1.556 0.690 0.298 RESID 146 (L): 0.788 0.022 -1.224 -0.165 1.057 -0.178 RESID 147 (I): -1.125 0.257 -0.383 0.207 2.150 -0.700 RESID 148 (I): -0.423 -0.001 0.039 -0.608 0.367 0.340 RESID 149 (E): -1.208 -0.457 -1.213 2.358 -2.381 -0.028 RESID 150 (D): -2.256 0.225 -1.019 -1.614 0.427 0.248 RESID 151 (E): 7.190 0.256 ----- 1.183 -0.607 2.117 RESID 152 (P): ----- 0.062 0.737 0.295 0.522 ----- RESID 153 (L): -0.998 0.048 1.059 0.779 0.168 1.235 RESID 154 (I): -1.084 0.195 0.105 -1.822 -0.953 -0.212 RESID 155 (S): -1.775 -0.320 0.264 0.222 -0.554 0.340 RESID 156 (M): -0.313 -0.398 -0.260 0.699 1.006 0.141 RESID 157 (Q): -0.368 0.133 1.132 0.196 -0.224 -0.146 RESID 158 (L): -0.056 0.172 -0.809 -0.147 0.607 -0.109 RESID 159 (E): 2.208 -0.221 -0.569 0.517 0.538 0.523 RESID 160 (D): -1.600 -0.118 0.672 0.453 -0.473 0.170 RESID 161 (L): 0.355 0.056 1.826 0.383 0.597 -0.242 RESID 162 (V): 2.514 -0.168 1.301 2.177 0.099 0.407 RESID 163 (R): -1.143 0.002 -12.425 0.519 0.043 0.554 RESID 164 (S): 2.450 0.036 -0.369 0.146 -0.482 0.086 RESID 165 (L): 3.177 0.080 -0.793 -0.586 1.321 0.041 RESID 166 (G): 1.543 ----- -0.557 -0.199 ----- 0.115 RESID 167 (H): 0.045 0.144 0.364 -0.790 0.900 -0.811 RESID 168 (D): -0.500 0.005 -0.032 0.433 -0.430 -0.319 RESID 169 (I): 0.296 0.075 0.356 -1.301 -0.547 0.434 RESID 170 (A): 2.384 -0.581 0.090 0.147 -0.741 0.293 RESID 171 (G): -0.852 ----- -0.984 -0.281 ----- -0.233 RESID 172 (T): -0.605 -0.027 -0.297 -0.062 -0.428 -0.102 RESID 173 (A): -1.334 -0.261 -0.512 -0.053 0.282 0.065 RESID 174 (A): -3.310 -0.332 -1.215 -1.106 1.168 -0.795 RESID 175 (T): -4.215 -0.289 -1.015 -0.391 1.377 -0.042 RESID 176 (R): 3.089 -0.245 0.375 -0.504 1.244 0.504 RESID 177 (T): 0.598 -0.009 -0.266 0.131 0.758 0.588 RESID 178 (Q): -0.801 0.141 1.148 0.032 0.468 -0.164 RESID 179 (A): 1.769 -0.137 -1.901 0.360 -0.290 0.290 RESID 180 (Q): 0.387 -0.019 0.917 -0.087 -0.812 -0.502 RESID 181 (E): -1.006 -0.135 0.480 0.389 0.039 0.273 RESID 182 (A): -2.007 0.138 1.563 -0.355 -0.039 -0.219 RESID 183 (V): 0.464 -0.175 -0.934 -0.482 0.670 -0.056 RESID 184 (A): -0.512 0.027 0.493 -0.213 -0.270 -0.159 RESID 185 (K): -0.756 -0.087 -0.170 0.390 0.175 -0.434 RESID 186 (E): -0.722 -0.151 -1.511 0.309 0.085 -0.650 RESID 187 (K): -0.693 -0.188 ----- 1.384 0.382 -0.169 RESID 188 (P): ----- -0.088 -1.267 -0.392 0.062 ----- RESID 189 (G): -1.139 ----- -0.283 -0.151 ----- -0.038 RESID 190 (L): -1.957 -0.497 -0.284 -0.013 -1.161 -0.155 RESID 191 (V): 2.934 0.115 -0.372 -0.452 -0.267 -0.680 RESID 192 (L): 1.229 -0.394 0.528 0.698 -4.086 -0.394 RESID 193 (A): -1.611 -0.174 -0.073 0.586 -0.577 0.622 RESID 194 (D): 3.658 0.034 -3.867 -0.073 0.022 0.311 RESID 195 (I): -3.878 0.016 0.053 2.725 1.031 1.052 RESID 196 (Q): 0.538 0.181 -0.623 0.866 -0.569 0.025 RESID 197 (L): 2.343 0.156 2.252 1.425 -4.984 -0.187 RESID 198 (A): -5.702 0.044 -0.211 1.815 1.529 -1.281 RESID 199 (D): -3.831 0.230 -0.244 -2.014 -0.864 0.447 RESID 200 (G): 0.999 ----- 0.520 0.229 ----- 0.071 RESID 201 (S): 0.480 -0.194 -1.705 1.652 0.393 -0.045 RESID 202 (S): -7.618 0.497 1.306 -3.797 1.399 0.410 RESID 203 (G): 4.849 ----- 0.482 -0.680 ----- 2.095 RESID 204 (I): -1.480 -0.203 0.914 1.182 0.459 0.216 RESID 205 (D): -1.472 -0.188 -0.541 0.023 -0.932 -1.122 RESID 206 (A): -3.183 0.382 -0.426 -0.822 -0.024 0.602 RESID 207 (V): -1.725 -0.065 -0.645 0.374 0.131 -0.016 RESID 208 (E): 2.203 0.048 1.137 0.488 -0.213 -0.283 RESID 209 (D): 0.733 -0.126 1.612 0.245 -0.505 0.589 RESID 210 (I): 2.495 0.096 -0.213 1.165 0.848 0.126 RESID 211 (L): 1.084 0.570 -4.706 -1.212 0.356 0.402 RESID 212 (G): 0.097 ----- -0.473 -0.062 ----- -0.211 RESID 213 (Q): 0.111 -0.135 -0.674 0.382 0.671 0.199 RESID 214 (F): -0.541 -0.013 -1.707 0.534 0.206 0.365 RESID 215 (D): -2.654 -0.255 0.885 0.319 0.903 -0.362 RESID 216 (V): 0.017 0.183 ----- -1.238 -0.079 -1.167 RESID 217 (P): ----- -0.149 0.004 -0.309 -0.669 ----- RESID 218 (V): -0.843 0.033 -0.585 -1.068 1.058 -0.177 RESID 219 (I): 0.348 -0.107 1.139 -0.622 0.052 -0.099 RESID 220 (F): -0.961 0.287 -0.013 1.991 2.960 -1.210 RESID 221 (I): -2.079 0.259 -0.208 -0.379 0.175 0.297 RESID 222 (T): -6.028 0.408 -0.759 -1.606 -2.170 -0.922 RESID 223 (A): 5.061 -0.007 0.030 0.710 0.132 0.970 RESID 224 (Y): 1.016 0.409 ----- 0.494 0.618 2.305 RESID 225 (P): ----- -0.309 -0.686 0.038 -0.054 ----- RESID 226 (E): 2.191 0.008 0.128 0.219 -0.824 1.446 RESID 227 (R): 1.286 -0.047 0.357 0.302 0.080 0.093 RESID 228 (L): -0.078 -0.075 -0.401 0.157 0.729 -0.022 RESID 229 (L): 2.366 0.299 -0.457 -1.704 -1.000 0.263 RESID 230 (T): -1.684 -0.091 1.206 0.282 1.420 0.054 RESID 231 (G): 0.529 ----- 0.134 -0.442 ----- 0.454 RESID 232 (D): 1.660 -0.072 -0.305 -0.280 0.073 -0.274 RESID 233 (R): -2.450 -0.211 ----- -0.378 0.839 -0.603 RESID 234 (P): ----- -0.010 0.174 0.254 -0.054 ----- RESID 235 (E): 3.443 -0.123 ----- 0.150 -0.570 0.291 RESID 236 (P): ----- 0.181 -0.219 -0.501 -0.276 ----- RESID 237 (T): 2.315 -0.112 -0.046 1.085 0.804 -0.174 RESID 238 (Y): -1.459 0.222 0.419 0.061 2.313 0.330 RESID 239 (L): 0.956 -0.081 -0.623 0.335 0.211 -0.005 RESID 240 (V): 2.730 -0.192 -0.647 0.025 -0.586 0.435 RESID 241 (T): -2.671 -0.343 0.380 0.079 -0.445 -0.379 RESID 242 (K): -3.951 -0.458 ----- -0.454 2.022 -0.802 RESID 243 (P): ----- 0.161 0.076 -0.300 2.345 ----- RESID 244 (F): -0.894 0.208 -0.089 -1.117 1.584 0.705 RESID 245 (Q): -0.786 0.086 1.134 -0.965 -0.090 0.164 RESID 246 (E): 0.227 -0.274 0.237 1.212 0.057 0.225 RESID 247 (S): -0.826 -0.258 -0.169 -0.412 -1.196 0.351 RESID 248 (T): -0.845 0.031 0.648 -1.000 0.065 -0.783 RESID 249 (V): 1.525 -0.261 -0.822 1.167 0.505 -0.956 RESID 250 (R): -0.688 -0.094 -0.538 0.750 0.826 -0.061 RESID 251 (T): -2.077 0.002 -0.440 -0.562 0.352 0.035 RESID 252 (T): 0.083 -0.032 -1.118 0.807 -0.822 -0.027 RESID 253 (I): -0.806 -0.235 -1.053 1.327 0.227 -0.250 RESID 254 (S): -2.475 -0.121 0.121 0.714 -0.929 -0.349 RESID 255 (Q): 0.900 -0.223 -0.458 0.575 0.336 0.097 RESID 256 (A): -1.467 0.466 -0.515 0.133 0.526 0.018 RESID 257 (L): -4.230 0.052 -1.430 -1.456 -0.063 -0.100 RESID 258 (F): 1.156 0.040 1.115 0.683 -0.171 0.113 RESID 259 (F): 0.608 0.006 0.943 0.856 -1.140 0.649 RESID 260 (Q): -0.640 0.083 -0.023 1.167 -0.185 0.499 RESID 261 (N): -5.297 0.189 0.133 -0.726 0.519 -0.336 RESID 262 (S): -2.645 -0.147 ----- 0.983 0.071 -0.369 RESID 263 (P): ----- -0.062 -0.123 -0.515 0.498 ----- RESID 264 (T): 3.683 0.086 -0.504 -0.493 1.099 0.237 RESID 265 (A): 2.059 -0.191 0.636 0.468 -0.252 0.921 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 118 Average Difference: 0.247 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 135 Average Difference: -0.006 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 119 Average Difference: 0.239 +/- 1.501 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 127 Average Difference: -0.076 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 119 Average Difference: -0.117 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 118 Average Difference: -0.078 +/- 0.629 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.477 -0.105 RESID 139 (A): C 177.850 177.850 178.233 -0.383 RESID 139 (A): CA 52.408 52.408 53.191 -0.783 RESID 139 (A): CB 19.579 19.579 19.661 -0.082 RESID 140 (M): N 120.049 120.049 118.665 1.384 RESID 140 (M): HA 4.421 4.421 4.508 -0.087 RESID 140 (M): C 176.756 176.756 175.152 1.604 RESID 140 (M): CA 56.070 56.070 55.288 0.781 RESID 140 (M): CB 32.650 32.650 32.950 -0.300 RESID 140 (M): H 8.572 8.572 7.926 0.646 RESID 141 (G): N 111.347 111.347 108.383 2.964 RESID 141 (G): C 173.854 173.854 173.199 0.655 RESID 141 (G): CA 45.331 45.331 44.996 0.335 RESID 141 (G): H 8.515 8.515 7.725 0.790 RESID 142 (S): N 116.088 116.088 118.442 -2.354 RESID 142 (S): HA 4.741 4.741 4.792 -0.051 RESID 142 (S): C 174.411 174.411 174.754 -0.343 RESID 142 (S): CA 58.188 58.188 57.308 0.880 RESID 142 (S): CB 64.751 64.751 64.193 0.558 RESID 142 (S): H 7.980 7.980 8.249 -0.269 RESID 143 (T): N 123.817 123.817 121.660 2.157 RESID 143 (T): HA 4.594 4.594 4.417 0.177 RESID 143 (T): C 171.685 171.685 174.735 -3.050 RESID 143 (T): CA 61.526 61.526 62.650 -1.124 RESID 143 (T): CB 69.918 69.918 69.755 0.162 RESID 143 (T): H 10.544 10.544 8.366 2.178 RESID 144 (N): N 121.522 121.522 125.758 -4.236 RESID 144 (N): HA 5.129 5.129 4.855 0.274 RESID 144 (N): C 174.936 174.936 174.110 0.826 RESID 144 (N): CA 51.150 51.150 52.611 -1.461 RESID 144 (N): CB 38.750 38.750 39.055 -0.305 RESID 144 (N): H 8.838 8.838 8.840 -0.002 RESID 145 (V): N 124.198 124.198 119.780 4.418 RESID 145 (V): HA 4.600 4.600 4.886 -0.286 RESID 145 (V): C 175.930 175.930 174.904 1.026 RESID 145 (V): CA 62.186 62.186 60.617 1.569 RESID 145 (V): CB 34.662 34.662 35.491 -0.829 RESID 145 (V): H 9.008 9.008 8.828 0.180 RESID 146 (L): N 131.305 131.305 128.871 2.434 RESID 146 (L): HA 4.951 4.951 4.995 -0.044 RESID 146 (L): C 173.573 173.573 174.776 -1.203 RESID 146 (L): CA 53.505 53.505 53.644 -0.139 RESID 146 (L): CB 44.500 44.500 43.990 0.510 RESID 146 (L): H 8.785 8.785 8.695 0.090 RESID 147 (I): N 127.623 127.623 128.386 -0.763 RESID 147 (I): HA 4.497 4.497 4.399 0.098 RESID 147 (I): C 174.228 174.228 174.654 -0.426 RESID 147 (I): CA 61.109 61.109 60.867 0.242 RESID 147 (I): CB 40.243 40.243 38.396 1.847 RESID 147 (I): H 8.198 8.198 8.876 -0.678 RESID 148 (I): N 128.919 128.919 129.116 -0.197 RESID 148 (I): HA 4.957 4.957 5.031 -0.074 RESID 148 (I): C 174.672 174.672 174.611 0.061 RESID 148 (I): CA 59.822 59.822 60.281 -0.459 RESID 148 (I): CB 38.309 38.309 38.028 0.281 RESID 148 (I): H 9.375 9.375 9.079 0.296 RESID 149 (E): N 126.260 126.260 127.447 -1.187 RESID 149 (E): HA 4.196 4.196 4.673 -0.477 RESID 149 (E): C 173.474 173.474 174.629 -1.155 RESID 149 (E): CA 57.720 57.720 55.447 2.273 RESID 149 (E): CB 30.857 30.857 33.179 -2.322 RESID 149 (E): H 8.396 8.396 8.579 -0.183 RESID 150 (D): N 124.627 124.627 127.145 -2.518 RESID 150 (D): HA 4.698 4.698 4.599 0.099 RESID 150 (D): C 175.705 175.705 176.954 -1.249 RESID 150 (D): CA 54.449 54.449 55.471 -1.022 RESID 150 (D): CB 42.112 42.112 41.596 0.516 RESID 150 (D): H 8.983 8.983 8.910 0.073 RESID 151 (E): N 127.248 127.248 120.395 6.853 RESID 151 (E): HA 4.805 4.805 4.605 0.200 RESID 151 (E): CA 54.820 54.820 54.200 0.620 RESID 151 (E): CB 29.553 29.553 29.953 -0.400 RESID 151 (E): H 10.377 10.377 8.234 2.143 RESID 152 (P): HA 4.438 4.438 4.262 0.176 RESID 152 (P): C 178.672 178.672 178.251 0.421 RESID 152 (P): CA 65.091 65.091 65.481 -0.390 RESID 152 (P): CB 32.596 32.596 31.814 0.782 RESID 153 (L): N 116.564 116.564 117.517 -0.953 RESID 153 (L): HA 4.163 4.163 4.027 0.136 RESID 153 (L): C 180.216 180.216 179.303 0.913 RESID 153 (L): CA 58.354 58.354 57.977 0.377 RESID 153 (L): CB 41.717 41.717 41.384 0.333 RESID 153 (L): H 8.896 8.896 8.160 0.736 RESID 154 (I): N 117.753 117.753 118.497 -0.744 RESID 154 (I): HA 4.078 4.078 3.768 0.310 RESID 154 (I): C 177.900 177.900 178.125 -0.225 RESID 154 (I): CA 62.874 62.874 64.850 -1.976 RESID 154 (I): CB 36.800 36.800 37.502 -0.702 RESID 154 (I): H 7.110 7.110 7.419 -0.309 RESID 155 (S): N 115.948 115.948 117.383 -1.435 RESID 155 (S): HA 3.817 3.817 4.192 -0.375 RESID 155 (S): C 176.890 176.890 176.854 0.036 RESID 155 (S): CA 62.662 62.662 61.889 0.773 RESID 155 (S): CB 62.218 62.218 62.631 -0.413 RESID 155 (S): H 8.648 8.648 8.278 0.370 RESID 156 (M): N 118.403 118.403 119.952 -1.549 RESID 156 (M): HA 4.218 4.218 4.372 -0.154 RESID 156 (M): C 177.999 177.999 178.444 -0.445 RESID 156 (M): CA 59.139 59.139 57.358 1.781 RESID 156 (M): CB 33.131 33.131 31.541 1.590 RESID 156 (M): H 8.511 8.511 8.413 0.098 RESID 157 (Q): N 120.125 120.125 120.745 -0.620 RESID 157 (Q): HA 4.214 4.214 4.117 0.097 RESID 157 (Q): C 179.832 179.832 178.545 1.287 RESID 157 (Q): CA 59.096 59.096 58.903 0.193 RESID 157 (Q): CB 28.500 28.500 28.288 0.212 RESID 157 (Q): H 7.428 7.428 7.848 -0.420 RESID 158 (L): N 119.948 119.948 119.882 0.066 RESID 158 (L): HA 4.010 4.010 3.881 0.129 RESID 158 (L): C 178.184 178.184 179.100 -0.916 RESID 158 (L): CA 57.949 57.949 57.955 -0.006 RESID 158 (L): CB 42.155 42.155 41.534 0.621 RESID 158 (L): H 8.605 8.605 8.670 -0.065 RESID 159 (E): N 121.338 121.338 119.563 1.775 RESID 159 (E): HA 3.649 3.649 3.908 -0.259 RESID 159 (E): C 178.262 178.262 179.165 -0.903 RESID 159 (E): CA 60.368 60.368 59.787 0.581 RESID 159 (E): CB 29.903 29.903 29.308 0.595 RESID 159 (E): H 8.958 8.958 8.344 0.614 RESID 160 (D): N 118.294 118.294 120.188 -1.894 RESID 160 (D): HA 4.345 4.345 4.407 -0.062 RESID 160 (D): C 179.444 179.444 178.494 0.950 RESID 160 (D): CA 57.459 57.459 57.192 0.267 RESID 160 (D): CB 40.550 40.550 40.889 -0.339 RESID 160 (D): H 8.141 8.141 8.107 0.034 RESID 161 (L): N 122.359 122.359 120.946 1.413 RESID 161 (L): HA 4.121 4.121 3.949 0.172 RESID 161 (L): C 180.241 180.241 178.948 1.293 RESID 161 (L): CA 58.595 58.595 57.995 0.601 RESID 161 (L): CB 42.630 42.630 42.131 0.499 RESID 161 (L): H 8.103 8.103 8.303 -0.200 RESID 162 (V): N 120.495 120.495 117.318 3.177 RESID 162 (V): HA 3.450 3.450 3.750 -0.300 RESID 162 (V): C 178.671 178.671 177.190 1.481 RESID 162 (V): CA 67.731 67.731 65.134 2.597 RESID 162 (V): CB 31.807 31.807 31.948 -0.141 RESID 162 (V): H 8.832 8.832 8.299 0.533 RESID 163 (R): N 119.183 119.183 120.566 -1.383 RESID 163 (R): HA 4.525 4.525 4.339 0.186 RESID 163 (R): C 166.849 166.849 179.027 -12.178 RESID 163 (R): CA 59.766 59.766 59.319 0.447 RESID 163 (R): CB 30.068 30.068 29.844 0.224 RESID 163 (R): H 8.540 8.540 7.788 0.752 RESID 164 (S): N 118.241 118.241 115.576 2.665 RESID 164 (S): HA 4.327 4.327 4.307 0.020 RESID 164 (S): C 175.629 175.629 175.930 -0.301 RESID 164 (S): CA 61.533 61.533 61.033 0.500 RESID 164 (S): CB 62.569 62.569 62.971 -0.402 RESID 164 (S): H 8.370 8.370 8.384 -0.014 RESID 165 (L): N 121.488 121.488 119.699 1.789 RESID 165 (L): HA 4.292 4.292 4.392 -0.100 RESID 165 (L): C 176.511 176.511 176.486 0.025 RESID 165 (L): CA 54.762 54.762 54.779 -0.017 RESID 165 (L): CB 43.578 43.578 42.092 1.486 RESID 165 (L): H 7.284 7.284 7.296 -0.012 RESID 166 (G): N 106.004 106.004 106.344 -0.340 RESID 166 (G): C 173.663 173.663 173.725 -0.062 RESID 166 (G): CA 44.759 44.759 45.525 -0.766 RESID 166 (G): H 7.894 7.894 7.925 -0.031 RESID 167 (H): N 119.094 119.094 117.452 1.642 RESID 167 (H): HA 5.035 5.035 5.150 -0.115 RESID 167 (H): C 174.072 174.072 173.972 0.100 RESID 167 (H): CA 55.259 55.259 54.956 0.303 RESID 167 (H): CB 32.622 32.622 32.782 -0.160 RESID 167 (H): H 7.023 7.023 7.722 -0.699 RESID 168 (D): N 118.751 118.751 119.597 -0.846 RESID 168 (D): HA 5.031 5.031 5.059 -0.028 RESID 168 (D): C 175.156 175.156 175.033 0.123 RESID 168 (D): CA 52.554 52.554 52.717 -0.163 RESID 168 (D): CB 44.032 44.032 44.725 -0.693 RESID 168 (D): H 8.507 8.507 8.295 0.212 RESID 169 (I): N 120.694 120.694 120.775 -0.081 RESID 169 (I): HA 4.634 4.634 4.454 0.180 RESID 169 (I): C 176.435 176.435 176.520 -0.085 RESID 169 (I): CA 58.223 58.223 59.726 -1.503 RESID 169 (I): CB 37.254 37.254 37.157 0.097 RESID 169 (I): H 8.907 8.907 8.512 0.395 RESID 170 (A): N 131.903 131.903 129.635 2.268 RESID 170 (A): HA 4.232 4.232 4.917 -0.685 RESID 170 (A): C 177.231 177.231 177.171 0.060 RESID 170 (A): CA 52.666 52.666 52.593 0.073 RESID 170 (A): CB 19.713 19.713 20.408 -0.695 RESID 170 (A): H 9.123 9.123 8.767 0.356 RESID 171 (G): N 102.879 102.879 103.444 -0.565 RESID 171 (G): C 170.564 170.564 171.558 -0.994 RESID 171 (G): CA 44.739 44.739 45.033 -0.294 RESID 171 (G): H 7.147 7.147 7.369 -0.222 RESID 172 (T): N 112.386 112.386 113.200 -0.814 RESID 172 (T): HA 5.365 5.365 5.350 0.015 RESID 172 (T): C 173.404 173.404 173.690 -0.286 RESID 172 (T): CA 59.777 59.777 59.874 -0.097 RESID 172 (T): CB 70.548 70.548 70.987 -0.439 RESID 172 (T): H 8.192 8.192 8.295 -0.103 RESID 173 (A): N 124.898 124.898 126.228 -1.330 RESID 173 (A): HA 4.742 4.742 4.932 -0.190 RESID 173 (A): C 174.821 174.821 175.228 -0.407 RESID 173 (A): CA 50.742 50.742 50.851 -0.109 RESID 173 (A): CB 22.414 22.414 22.187 0.227 RESID 173 (A): H 8.978 8.978 8.988 -0.010 RESID 174 (A): N 120.742 120.742 123.768 -3.026 RESID 174 (A): HA 4.311 4.311 4.779 -0.468 RESID 174 (A): C 175.031 175.031 176.215 -1.184 RESID 174 (A): CA 51.389 51.389 52.444 -1.055 RESID 174 (A): CB 21.526 21.526 20.486 1.040 RESID 174 (A): H 8.696 8.696 9.619 -0.923 RESID 175 (T): N 103.075 103.075 107.557 -4.482 RESID 175 (T): HA 4.440 4.440 4.776 -0.336 RESID 175 (T): C 173.587 173.587 174.650 -1.063 RESID 175 (T): CA 59.317 59.317 59.600 -0.283 RESID 175 (T): CB 73.424 73.424 71.967 1.457 RESID 175 (T): H 7.169 7.169 7.227 -0.058 RESID 176 (R): N 124.671 124.671 121.583 3.088 RESID 176 (R): HA 3.797 3.797 4.026 -0.229 RESID 176 (R): C 177.830 177.830 177.502 0.328 RESID 176 (R): CA 59.852 59.852 60.776 -0.924 RESID 176 (R): CB 31.614 31.614 30.341 1.273 RESID 176 (R): H 8.790 8.790 8.240 0.550 RESID 177 (T): N 116.553 116.553 115.413 1.140 RESID 177 (T): HA 3.931 3.931 4.158 -0.227 RESID 177 (T): C 176.711 176.711 177.013 -0.302 RESID 177 (T): CA 66.718 66.718 66.669 0.049 RESID 177 (T): CB 68.840 68.840 68.120 0.720 RESID 177 (T): H 8.855 8.855 8.332 0.523 RESID 178 (Q): N 119.534 119.534 120.558 -1.024 RESID 178 (Q): HA 4.184 4.184 4.003 0.181 RESID 178 (Q): C 179.349 179.349 178.239 1.110 RESID 178 (Q): CA 58.844 58.844 58.966 -0.122 RESID 178 (Q): CB 28.925 28.925 28.507 0.418 RESID 178 (Q): H 7.977 7.977 7.876 0.101 RESID 179 (A): N 124.380 124.380 122.458 1.922 RESID 179 (A): HA 3.844 3.844 4.002 -0.158 RESID 179 (A): C 177.875 177.875 179.785 -1.910 RESID 179 (A): CA 55.636 55.636 55.213 0.423 RESID 179 (A): CB 17.738 17.738 18.079 -0.341 RESID 179 (A): H 8.059 8.059 7.694 0.365 RESID 180 (Q): N 117.680 117.680 117.333 0.347 RESID 180 (Q): HA 3.967 3.967 3.973 -0.006 RESID 180 (Q): C 179.868 179.868 178.944 0.924 RESID 180 (Q): CA 58.799 58.799 58.938 -0.139 RESID 180 (Q): CB 27.969 27.969 28.676 -0.707 RESID 180 (Q): H 7.906 7.906 8.232 -0.326 RESID 181 (E): N 119.073 119.073 119.683 -0.610 RESID 181 (E): HA 4.017 4.017 4.121 -0.104 RESID 181 (E): C 179.128 179.128 178.697 0.431 RESID 181 (E): CA 58.951 58.951 58.715 0.236 RESID 181 (E): CB 29.706 29.706 29.341 0.365 RESID 181 (E): H 8.000 8.000 8.071 -0.071 RESID 182 (A): N 121.523 121.523 122.976 -1.453 RESID 182 (A): HA 4.178 4.178 4.042 0.136 RESID 182 (A): C 181.080 181.080 179.521 1.559 RESID 182 (A): CA 55.304 55.304 55.547 -0.243 RESID 182 (A): CB 18.519 18.519 18.518 0.000 RESID 182 (A): H 8.129 8.129 8.294 -0.165 RESID 183 (V): N 115.121 115.121 115.045 0.076 RESID 183 (V): HA 4.338 4.338 4.480 -0.142 RESID 183 (V): C 176.212 176.212 177.282 -1.070 RESID 183 (V): CA 63.837 63.837 64.297 -0.460 RESID 183 (V): CB 31.623 31.623 30.989 0.634 RESID 183 (V): H 7.878 7.878 7.927 -0.049 RESID 184 (A): N 120.894 120.894 121.495 -0.601 RESID 184 (A): HA 4.192 4.192 4.156 0.036 RESID 184 (A): C 179.232 179.232 178.805 0.427 RESID 184 (A): CA 53.883 53.883 54.138 -0.255 RESID 184 (A): CB 18.519 18.519 18.796 -0.277 RESID 184 (A): H 7.390 7.390 7.714 -0.324 RESID 185 (K): N 116.551 116.551 116.771 -0.220 RESID 185 (K): HA 4.228 4.228 4.326 -0.098 RESID 185 (K): C 176.737 176.737 176.793 -0.056 RESID 185 (K): CA 57.988 57.988 57.439 0.549 RESID 185 (K): CB 33.779 33.779 33.742 0.037 RESID 185 (K): H 7.263 7.263 7.650 -0.387 RESID 186 (E): N 119.167 119.167 119.591 -0.424 RESID 186 (E): HA 4.298 4.298 4.437 -0.139 RESID 186 (E): C 173.007 173.007 174.431 -1.424 RESID 186 (E): CA 55.551 55.551 55.363 0.188 RESID 186 (E): CB 32.828 32.828 32.769 0.059 RESID 186 (E): H 7.798 7.798 8.352 -0.554 RESID 187 (K): N 126.758 126.758 127.097 -0.339 RESID 187 (K): HA 4.107 4.107 4.447 -0.340 RESID 187 (K): CA 54.033 54.033 53.491 0.542 RESID 187 (K): CB 32.495 32.495 32.473 0.022 RESID 187 (K): H 8.374 8.374 8.532 -0.158 RESID 188 (P): HA 4.513 4.513 4.665 -0.152 RESID 188 (P): C 175.011 175.011 176.421 -1.410 RESID 188 (P): CA 62.047 62.047 62.290 -0.243 RESID 188 (P): CB 32.894 32.894 32.774 0.120 RESID 189 (G): N 106.410 106.410 109.065 -2.655 RESID 189 (G): C 172.966 172.966 173.318 -0.352 RESID 189 (G): CA 44.584 44.584 44.986 -0.402 RESID 189 (G): H 8.805 8.805 8.813 -0.008 RESID 190 (L): N 117.555 117.555 119.179 -1.624 RESID 190 (L): HA 4.451 4.451 5.083 -0.632 RESID 190 (L): C 173.638 173.638 173.986 -0.348 RESID 190 (L): CA 54.929 54.929 54.674 0.255 RESID 190 (L): CB 44.702 44.702 45.735 -1.033 RESID 190 (L): H 7.198 7.198 7.241 -0.043 RESID 191 (V): N 126.262 126.262 122.741 3.521 RESID 191 (V): HA 4.893 4.893 4.672 0.221 RESID 191 (V): C 173.150 173.150 173.418 -0.268 RESID 191 (V): CA 60.780 60.780 60.915 -0.135 RESID 191 (V): CB 35.013 35.013 35.336 -0.323 RESID 191 (V): H 8.219 8.219 8.854 -0.635 RESID 192 (L): N 128.115 128.115 127.085 1.030 RESID 192 (L): HA 5.109 5.109 5.478 -0.369 RESID 192 (L): C 175.079 175.079 174.362 0.717 RESID 192 (L): CA 53.229 53.229 52.522 0.708 RESID 192 (L): CB 41.659 41.659 45.492 -3.833 RESID 192 (L): H 8.764 8.764 9.133 -0.369 RESID 193 (A): N 125.628 125.628 127.331 -1.703 RESID 193 (A): HA 5.128 5.128 5.255 -0.127 RESID 193 (A): C 174.921 174.921 175.171 -0.250 RESID 193 (A): CA 51.887 51.887 51.061 0.826 RESID 193 (A): CB 22.181 22.181 22.788 -0.607 RESID 193 (A): H 8.931 8.931 8.467 0.464 RESID 194 (D): N 124.084 124.084 120.096 3.988 RESID 194 (D): HA 5.387 5.387 5.343 0.044 RESID 194 (D): C 173.671 173.671 176.921 -3.250 RESID 194 (D): CA 52.041 52.041 52.211 -0.169 RESID 194 (D): CB 44.040 44.040 44.375 -0.335 RESID 194 (D): H 8.505 8.505 8.164 0.341 RESID 195 (I): N 117.147 117.147 120.182 -3.035 RESID 195 (I): HA 4.068 4.068 4.268 -0.200 RESID 195 (I): C 176.745 176.745 176.811 -0.066 RESID 195 (I): CA 65.553 65.553 62.147 3.406 RESID 195 (I): CB 39.109 39.109 38.475 0.634 RESID 195 (I): H 9.353 9.353 8.019 1.334 RESID 196 (Q): N 121.376 121.376 121.247 0.129 RESID 196 (Q): HA 4.553 4.553 4.407 0.146 RESID 196 (Q): C 174.436 174.436 175.168 -0.732 RESID 196 (Q): CA 56.069 56.069 55.267 0.802 RESID 196 (Q): CB 28.371 28.371 28.358 0.013 RESID 196 (Q): H 8.454 8.454 7.898 0.556 RESID 197 (L): N 127.637 127.637 125.487 2.150 RESID 197 (L): HA 4.655 4.655 4.484 0.171 RESID 197 (L): C 180.172 180.172 177.866 2.306 RESID 197 (L): CA 54.928 54.928 53.275 1.653 RESID 197 (L): CB 38.236 38.236 43.247 -5.011 RESID 197 (L): H 7.751 7.751 8.128 -0.377 RESID 198 (A): N 119.033 119.033 123.276 -4.243 RESID 198 (A): HA 4.112 4.112 4.213 -0.101 RESID 198 (A): C 178.275 178.275 178.147 0.128 RESID 198 (A): CA 56.750 56.750 54.684 2.066 RESID 198 (A): CB 20.333 20.333 18.936 1.397 RESID 198 (A): H 7.753 7.753 8.823 -1.070 RESID 199 (D): N 113.794 113.794 117.354 -3.560 RESID 199 (D): HA 4.746 4.746 4.597 0.149 RESID 199 (D): C 177.074 177.074 176.532 0.542 RESID 199 (D): CA 52.247 52.247 53.725 -1.478 RESID 199 (D): CB 40.258 40.258 40.343 -0.085 RESID 199 (D): H 8.590 8.590 8.271 0.319 RESID 200 (G): N 107.706 107.706 107.541 0.165 RESID 200 (G): C 174.375 174.375 174.473 -0.098 RESID 200 (G): CA 45.253 45.253 45.688 -0.435 RESID 200 (G): H 7.755 7.755 7.545 0.210 RESID 201 (S): N 115.397 115.397 115.043 0.354 RESID 201 (S): HA 4.333 4.333 4.542 -0.209 RESID 201 (S): C 172.199 172.199 173.593 -1.394 RESID 201 (S): CA 58.962 58.962 57.780 1.182 RESID 201 (S): CB 64.008 64.008 64.664 -0.656 RESID 201 (S): H 7.837 7.837 7.893 -0.056 RESID 202 (S): N 111.618 111.618 117.161 -5.543 RESID 202 (S): HA 5.530 5.530 5.278 0.252 RESID 202 (S): C 177.991 177.991 176.039 1.952 RESID 202 (S): CA 54.380 54.380 58.093 -3.712 RESID 202 (S): CB 64.986 64.986 64.604 0.382 RESID 202 (S): H 8.845 8.845 8.456 0.389 RESID 203 (G): N 118.568 118.568 113.750 4.818 RESID 203 (G): C 176.129 176.129 175.646 0.483 RESID 203 (G): CA 46.211 46.211 47.026 -0.815 RESID 203 (G): H 11.030 11.030 9.117 1.913 RESID 204 (I): N 119.896 119.896 121.287 -1.391 RESID 204 (I): HA 3.749 3.749 3.931 -0.182 RESID 204 (I): C 177.985 177.985 177.252 0.733 RESID 204 (I): CA 66.116 66.116 65.199 0.917 RESID 204 (I): CB 38.216 38.216 37.642 0.574 RESID 204 (I): H 8.056 8.056 8.044 0.012 RESID 205 (D): N 119.187 119.187 120.852 -1.665 RESID 205 (D): HA 4.386 4.386 4.646 -0.260 RESID 205 (D): C 177.677 177.677 178.642 -0.965 RESID 205 (D): CA 57.136 57.136 58.203 -1.067 RESID 205 (D): CB 39.672 39.672 40.162 -0.490 RESID 205 (D): H 6.743 6.743 7.705 -0.962 RESID 206 (A): N 119.203 119.203 122.516 -3.313 RESID 206 (A): HA 4.390 4.390 4.028 0.362 RESID 206 (A): C 179.159 179.159 179.407 -0.248 RESID 206 (A): CA 54.400 54.400 55.164 -0.764 RESID 206 (A): CB 18.530 18.530 18.545 -0.015 RESID 206 (A): H 8.046 8.046 7.598 0.448 RESID 207 (V): N 117.439 117.439 119.163 -1.724 RESID 207 (V): HA 3.448 3.448 3.524 -0.076 RESID 207 (V): C 177.561 177.561 178.237 -0.676 RESID 207 (V): CA 67.581 67.581 67.138 0.443 RESID 207 (V): CB 31.701 31.701 31.517 0.183 RESID 207 (V): H 8.143 8.143 8.172 -0.029 RESID 208 (E): N 121.267 121.267 119.508 1.759 RESID 208 (E): HA 3.960 3.960 3.915 0.045 RESID 208 (E): C 180.253 180.253 179.052 1.201 RESID 208 (E): CA 60.142 60.142 59.669 0.473 RESID 208 (E): CB 28.984 28.984 29.235 -0.251 RESID 208 (E): H 8.269 8.269 8.641 -0.372 RESID 209 (D): N 120.452 120.452 120.039 0.413 RESID 209 (D): HA 4.225 4.225 4.378 -0.153 RESID 209 (D): C 179.720 179.720 178.808 0.912 RESID 209 (D): CA 57.255 57.255 57.295 -0.040 RESID 209 (D): CB 40.434 40.434 40.867 -0.433 RESID 209 (D): H 8.406 8.406 7.773 0.633 RESID 210 (I): N 122.144 122.144 120.710 1.434 RESID 210 (I): HA 3.484 3.484 3.464 0.020 RESID 210 (I): C 177.600 177.600 177.489 0.111 RESID 210 (I): CA 66.071 66.071 65.031 1.040 RESID 210 (I): CB 38.759 38.759 38.119 0.640 RESID 210 (I): H 7.691 7.691 7.744 -0.053 RESID 211 (L): N 119.458 119.458 117.588 1.870 RESID 211 (L): HA 4.912 4.912 4.468 0.444 RESID 211 (L): C 174.437 174.437 178.800 -4.363 RESID 211 (L): CA 56.148 56.148 56.429 -0.281 RESID 211 (L): CB 41.300 41.300 41.613 -0.313 RESID 211 (L): H 8.921 8.921 8.424 0.497 RESID 212 (G): N 104.269 104.269 104.854 -0.585 RESID 212 (G): C 174.184 174.184 174.487 -0.303 RESID 212 (G): CA 45.883 45.883 45.882 0.001 RESID 212 (G): H 7.728 7.728 7.845 -0.117 RESID 213 (Q): N 118.283 118.283 119.017 -0.734 RESID 213 (Q): HA 4.262 4.262 4.370 -0.107 RESID 213 (Q): C 175.443 175.443 176.458 -1.015 RESID 213 (Q): CA 56.735 56.735 56.432 0.303 RESID 213 (Q): CB 31.736 31.736 30.664 1.072 RESID 213 (Q): H 7.829 7.829 7.486 0.343 RESID 214 (F): N 117.348 117.348 118.298 -0.950 RESID 214 (F): HA 4.784 4.784 4.805 -0.021 RESID 214 (F): C 172.379 172.379 174.510 -2.131 RESID 214 (F): CA 55.637 55.637 55.242 0.395 RESID 214 (F): CB 41.110 41.110 40.471 0.639 RESID 214 (F): H 8.333 8.333 7.874 0.459 RESID 215 (D): N 118.416 118.416 119.456 -1.040 RESID 215 (D): HA 4.744 4.744 4.862 -0.118 RESID 215 (D): C 175.595 175.595 174.829 0.766 RESID 215 (D): CA 54.144 54.144 53.471 0.673 RESID 215 (D): CB 41.347 41.347 40.166 1.181 RESID 215 (D): H 8.277 8.277 8.628 -0.351 RESID 216 (V): N 121.240 121.240 120.800 0.440 RESID 216 (V): HA 4.724 4.724 4.235 0.489 RESID 216 (V): CA 57.710 57.710 59.367 -1.657 RESID 216 (V): CB 34.908 34.908 34.051 0.857 RESID 216 (V): H 6.952 6.952 8.096 -1.144 RESID 217 (P): HA 4.573 4.573 4.612 -0.039 RESID 217 (P): C 175.090 175.090 175.405 -0.315 RESID 217 (P): CA 62.826 62.826 63.147 -0.321 RESID 217 (P): CB 31.918 31.918 32.134 -0.216 RESID 218 (V): N 120.582 120.582 122.462 -1.880 RESID 218 (V): HA 4.817 4.817 4.782 0.035 RESID 218 (V): C 174.878 174.878 175.578 -0.700 RESID 218 (V): CA 59.860 59.860 60.825 -0.965 RESID 218 (V): CB 35.950 35.950 34.349 1.601 RESID 218 (V): H 8.107 8.107 8.234 -0.127 RESID 219 (I): N 125.822 125.822 126.463 -0.641 RESID 219 (I): HA 4.440 4.440 4.622 -0.182 RESID 219 (I): C 175.690 175.690 174.675 1.015 RESID 219 (I): CA 59.507 59.507 60.273 -0.766 RESID 219 (I): CB 40.480 40.480 40.226 0.254 RESID 219 (I): H 8.845 8.845 9.021 -0.176 RESID 220 (F): N 126.126 126.126 127.379 -1.253 RESID 220 (F): HA 5.320 5.320 5.146 0.174 RESID 220 (F): C 175.260 175.260 175.200 0.060 RESID 220 (F): CA 58.438 58.438 56.779 1.659 RESID 220 (F): CB 41.983 41.983 39.645 2.338 RESID 220 (F): H 8.103 8.103 9.343 -1.240 RESID 221 (I): N 124.840 124.840 126.216 -1.376 RESID 221 (I): HA 5.361 5.361 5.342 0.019 RESID 221 (I): C 175.464 175.464 175.381 0.083 RESID 221 (I): CA 60.751 60.751 60.310 0.441 RESID 221 (I): CB 37.966 37.966 38.863 -0.897 RESID 221 (I): H 8.420 8.420 8.366 0.054 RESID 222 (T): N 115.843 115.843 120.211 -4.368 RESID 222 (T): HA 5.722 5.722 5.308 0.414 RESID 222 (T): C 172.587 172.587 173.877 -1.290 RESID 222 (T): CA 58.885 58.885 59.931 -1.046 RESID 222 (T): CB 69.908 69.908 72.205 -2.297 RESID 222 (T): H 8.005 8.005 8.819 -0.814 RESID 223 (A): N 131.836 131.836 125.951 5.885 RESID 223 (A): HA 4.498 4.498 4.433 0.065 RESID 223 (A): C 176.059 176.059 176.343 -0.284 RESID 223 (A): CA 52.033 52.033 51.791 0.242 RESID 223 (A): CB 19.680 19.680 19.178 0.502 RESID 223 (A): H 9.495 9.495 8.580 0.915 RESID 224 (Y): N 119.898 119.898 118.064 1.834 RESID 224 (Y): HA 5.250 5.250 4.895 0.355 RESID 224 (Y): CA 55.300 55.300 54.716 0.584 RESID 224 (Y): CB 38.830 38.830 37.542 1.288 RESID 224 (Y): H 9.707 9.707 7.496 2.211 RESID 225 (P): HA 3.880 3.880 4.213 -0.333 RESID 225 (P): C 177.772 177.772 178.218 -0.446 RESID 225 (P): CA 65.160 65.160 65.213 -0.053 RESID 225 (P): CB 32.014 32.014 31.639 0.375 RESID 226 (E): N 119.771 119.771 117.264 2.507 RESID 226 (E): HA 4.102 4.102 4.157 -0.055 RESID 226 (E): C 178.637 178.637 178.726 -0.089 RESID 226 (E): CA 59.149 59.149 58.706 0.442 RESID 226 (E): CB 27.440 27.440 28.384 -0.944 RESID 226 (E): H 10.146 10.146 8.767 1.379 RESID 227 (R): N 119.678 119.678 119.774 -0.096 RESID 227 (R): HA 4.096 4.096 4.212 -0.116 RESID 227 (R): C 176.804 176.804 176.473 0.331 RESID 227 (R): CA 58.118 58.118 57.133 0.985 RESID 227 (R): CB 30.062 30.062 30.246 -0.184 RESID 227 (R): H 7.952 7.952 7.642 0.310 RESID 228 (L): N 116.682 116.682 117.661 -0.979 RESID 228 (L): HA 4.133 4.133 4.308 -0.175 RESID 228 (L): C 177.198 177.198 176.010 1.188 RESID 228 (L): CA 55.209 55.209 54.543 0.666 RESID 228 (L): CB 43.142 43.142 42.149 0.993 RESID 228 (L): H 7.633 7.633 7.497 0.136 RESID 229 (L): N 120.432 120.432 117.358 3.074 RESID 229 (L): HA 4.552 4.552 4.656 -0.104 RESID 229 (L): C 176.861 176.861 177.027 -0.166 RESID 229 (L): CA 54.065 54.065 54.569 -0.504 RESID 229 (L): CB 41.061 41.061 42.513 -1.452 RESID 229 (L): H 7.299 7.299 7.277 0.022 RESID 230 (T): N 111.061 111.061 110.976 0.085 RESID 230 (T): HA 4.320 4.320 4.020 0.300 RESID 230 (T): C 175.564 175.564 174.970 0.594 RESID 230 (T): CA 61.865 61.865 63.916 -2.051 RESID 230 (T): CB 69.888 69.888 67.806 2.082 RESID 230 (T): H 7.474 7.474 8.644 -1.170 RESID 231 (G): N 110.256 110.256 108.755 1.501 RESID 231 (G): C 174.123 174.123 174.595 -0.472 RESID 231 (G): CA 45.731 45.731 45.386 0.345 RESID 231 (G): H 8.595 8.595 8.209 0.386 RESID 232 (D): N 118.907 118.907 120.704 -1.797 RESID 232 (D): HA 4.557 4.557 4.768 -0.211 RESID 232 (D): C 175.125 175.125 176.758 -1.633 RESID 232 (D): CA 54.330 54.330 55.538 -1.208 RESID 232 (D): CB 40.764 40.764 41.945 -1.181 RESID 232 (D): H 8.237 8.237 8.062 0.175 RESID 233 (R): N 118.957 118.957 120.455 -1.498 RESID 233 (R): HA 4.665 4.665 4.686 -0.021 RESID 233 (R): CA 53.839 53.839 52.622 1.217 RESID 233 (R): CB 30.931 30.931 28.894 2.037 RESID 233 (R): H 7.531 7.531 7.447 0.084 RESID 234 (P): HA 4.390 4.390 4.494 -0.104 RESID 234 (P): C 176.481 176.481 175.879 0.602 RESID 234 (P): CA 62.730 62.730 62.714 0.016 RESID 234 (P): CB 32.092 32.092 32.056 0.036 RESID 235 (E): N 123.188 123.188 122.635 0.553 RESID 235 (E): HA 4.220 4.220 4.625 -0.405 RESID 235 (E): CA 55.405 55.405 54.058 1.347 RESID 235 (E): CB 28.910 28.910 29.905 -0.995 RESID 235 (E): H 8.640 8.640 8.332 0.308 RESID 236 (P): HA 4.573 4.573 4.547 0.026 RESID 236 (P): C 176.313 176.313 176.168 0.145 RESID 236 (P): CA 62.515 62.515 62.694 -0.179 RESID 236 (P): CB 31.870 31.870 32.226 -0.356 RESID 237 (T): N 118.410 118.410 115.801 2.609 RESID 237 (T): HA 3.808 3.808 4.139 -0.331 RESID 237 (T): C 174.155 174.155 174.386 -0.231 RESID 237 (T): CA 65.241 65.241 64.269 0.972 RESID 237 (T): CB 69.379 69.379 68.958 0.421 RESID 237 (T): H 8.094 8.094 8.479 -0.385 RESID 238 (Y): N 118.020 118.020 120.382 -2.362 RESID 238 (Y): HA 4.978 4.978 4.819 0.159 RESID 238 (Y): C 173.745 173.745 173.487 0.258 RESID 238 (Y): CA 56.602 56.602 57.010 -0.407 RESID 238 (Y): CB 41.128 41.128 39.199 1.929 RESID 238 (Y): H 8.397 8.397 8.282 0.115 RESID 239 (L): N 127.038 127.038 125.948 1.090 RESID 239 (L): HA 5.220 5.220 5.630 -0.410 RESID 239 (L): C 174.452 174.452 175.420 -0.968 RESID 239 (L): CA 54.395 54.395 53.745 0.650 RESID 239 (L): CB 45.258 45.258 44.916 0.342 RESID 239 (L): H 8.665 8.665 8.611 0.054 RESID 240 (V): N 129.938 129.938 127.031 2.907 RESID 240 (V): HA 4.335 4.335 4.593 -0.258 RESID 240 (V): C 174.425 174.425 174.823 -0.398 RESID 240 (V): CA 61.176 61.176 60.724 0.452 RESID 240 (V): CB 34.295 34.295 36.118 -1.823 RESID 240 (V): H 9.692 9.692 9.179 0.513 RESID 241 (T): N 116.880 116.880 116.087 0.793 RESID 241 (T): HA 5.040 5.040 5.387 -0.347 RESID 241 (T): C 175.085 175.085 174.269 0.816 RESID 241 (T): CA 60.680 60.680 59.837 0.843 RESID 241 (T): CB 69.481 69.481 70.948 -1.467 RESID 241 (T): H 8.116 8.116 8.105 0.011 RESID 242 (K): N 120.868 120.868 122.765 -1.897 RESID 242 (K): HA 4.419 4.419 4.721 -0.302 RESID 242 (K): CA 53.910 53.910 53.104 0.806 RESID 242 (K): CB 34.800 34.800 33.146 1.654 RESID 242 (K): H 7.388 7.388 8.217 -0.829 RESID 243 (P): HA 4.435 4.435 4.307 0.128 RESID 243 (P): C 175.886 175.886 175.661 0.225 RESID 243 (P): CA 62.162 62.162 62.229 -0.067 RESID 243 (P): CB 34.322 34.322 32.177 2.145 RESID 244 (F): N 118.983 118.983 119.464 -0.481 RESID 244 (F): HA 5.286 5.286 4.893 0.393 RESID 244 (F): C 175.356 175.356 175.717 -0.361 RESID 244 (F): CA 54.426 54.426 56.068 -1.642 RESID 244 (F): CB 41.931 41.931 39.795 2.135 RESID 244 (F): H 7.917 7.917 7.137 0.780 RESID 245 (Q): N 119.327 119.327 119.864 -0.537 RESID 245 (Q): HA 4.720 4.720 4.664 0.056 RESID 245 (Q): C 177.795 177.795 176.680 1.115 RESID 245 (Q): CA 53.735 53.735 54.681 -0.946 RESID 245 (Q): CB 30.130 30.130 29.754 0.376 RESID 245 (Q): H 8.875 8.875 8.717 0.158 RESID 246 (E): N 125.553 125.553 126.233 -0.680 RESID 246 (E): HA 3.825 3.825 3.987 -0.162 RESID 246 (E): C 178.576 178.576 178.705 -0.129 RESID 246 (E): CA 61.236 61.236 60.014 1.222 RESID 246 (E): CB 29.500 29.500 29.546 -0.046 RESID 246 (E): H 9.501 9.501 9.256 0.245 RESID 247 (S): N 113.406 113.406 113.821 -0.415 RESID 247 (S): HA 4.050 4.050 4.314 -0.264 RESID 247 (S): C 176.709 176.709 176.751 -0.042 RESID 247 (S): CA 61.710 61.710 61.513 0.197 RESID 247 (S): CB 61.442 61.442 62.750 -1.308 RESID 247 (S): H 8.873 8.873 8.415 0.458 RESID 248 (T): N 119.319 119.319 120.020 -0.701 RESID 248 (T): HA 4.090 4.090 4.036 0.054 RESID 248 (T): C 177.370 177.370 176.524 0.846 RESID 248 (T): CA 65.590 65.590 66.950 -1.360 RESID 248 (T): CB 68.582 68.582 68.570 0.012 RESID 248 (T): H 7.352 7.352 7.595 -0.243 RESID 249 (V): N 123.167 123.167 122.432 0.735 RESID 249 (V): HA 3.266 3.266 3.462 -0.196 RESID 249 (V): C 176.866 176.866 177.574 -0.708 RESID 249 (V): CA 67.641 67.641 66.855 0.786 RESID 249 (V): CB 31.290 31.290 31.137 0.153 RESID 249 (V): H 7.469 7.469 8.365 -0.896 RESID 250 (R): N 118.374 118.374 118.822 -0.448 RESID 250 (R): HA 3.759 3.759 3.884 -0.125 RESID 250 (R): C 178.607 178.607 179.034 -0.427 RESID 250 (R): CA 61.175 61.175 60.232 0.943 RESID 250 (R): CB 30.753 30.753 29.962 0.791 RESID 250 (R): H 8.446 8.446 8.389 0.057 RESID 251 (T): N 114.355 114.355 115.845 -1.490 RESID 251 (T): HA 3.950 3.950 3.947 0.003 RESID 251 (T): C 176.339 176.339 176.777 -0.438 RESID 251 (T): CA 66.234 66.234 66.771 -0.537 RESID 251 (T): CB 68.930 68.930 68.593 0.337 RESID 251 (T): H 8.340 8.340 8.297 0.043 RESID 252 (T): N 119.251 119.251 118.972 0.279 RESID 252 (T): HA 3.940 3.940 4.388 -0.448 RESID 252 (T): C 175.333 175.333 176.632 -1.299 RESID 252 (T): CA 67.744 67.744 66.472 1.272 RESID 252 (T): CB 67.891 67.891 68.534 -0.644 RESID 252 (T): H 7.935 7.935 7.952 -0.017 RESID 253 (I): N 121.428 121.428 122.268 -0.840 RESID 253 (I): HA 3.211 3.211 3.525 -0.314 RESID 253 (I): C 176.478 176.478 177.764 -1.286 RESID 253 (I): CA 66.695 66.695 65.297 1.397 RESID 253 (I): CB 37.696 37.696 37.380 0.316 RESID 253 (I): H 8.262 8.262 8.476 -0.214 RESID 254 (S): N 112.268 112.268 113.893 -1.625 RESID 254 (S): HA 4.004 4.004 4.214 -0.210 RESID 254 (S): C 176.881 176.881 176.541 0.340 RESID 254 (S): CA 62.729 62.729 61.488 1.241 RESID 254 (S): CB 62.224 62.224 63.235 -1.011 RESID 254 (S): H 7.541 7.541 7.806 -0.265 RESID 255 (Q): N 120.823 120.823 120.158 0.665 RESID 255 (Q): HA 4.032 4.032 4.199 -0.167 RESID 255 (Q): C 177.840 177.840 178.062 -0.222 RESID 255 (Q): CA 58.907 58.907 58.379 0.528 RESID 255 (Q): CB 28.839 28.839 28.570 0.269 RESID 255 (Q): H 8.006 8.006 7.844 0.162 RESID 256 (A): N 121.072 121.072 122.910 -1.838 RESID 256 (A): HA 3.977 3.977 3.553 0.424 RESID 256 (A): C 179.612 179.612 180.015 -0.403 RESID 256 (A): CA 54.335 54.335 54.377 -0.042 RESID 256 (A): CB 18.375 18.375 17.957 0.418 RESID 256 (A): H 8.134 8.134 8.106 0.028 RESID 257 (L): N 113.604 113.604 116.523 -2.919 RESID 257 (L): HA 4.238 4.238 4.261 -0.023 RESID 257 (L): C 177.969 177.969 177.844 0.125 RESID 257 (L): CA 55.244 55.244 56.266 -1.022 RESID 257 (L): CB 41.765 41.765 41.955 -0.190 RESID 257 (L): H 7.543 7.543 7.740 -0.197 RESID 258 (F): N 120.976 120.976 120.301 0.675 RESID 258 (F): HA 4.353 4.353 4.446 -0.093 RESID 258 (F): C 176.674 176.674 176.065 0.609 RESID 258 (F): CA 59.971 59.971 59.600 0.371 RESID 258 (F): CB 39.406 39.406 40.987 -1.581 RESID 258 (F): H 7.811 7.811 7.553 0.258 RESID 259 (F): N 118.973 118.973 119.466 -0.493 RESID 259 (F): HA 4.447 4.447 4.397 0.050 RESID 259 (F): C 175.922 175.922 174.318 1.604 RESID 259 (F): CA 58.741 58.741 58.753 -0.012 RESID 259 (F): CB 39.051 39.051 37.868 1.183 RESID 259 (F): H 8.063 8.063 8.491 -0.428 RESID 260 (Q): N 120.280 120.280 125.263 -4.983 RESID 260 (Q): HA 4.200 4.200 4.493 -0.293 RESID 260 (Q): C 175.597 175.597 175.644 -0.047 RESID 260 (Q): CA 56.408 56.408 56.934 -0.526 RESID 260 (Q): CB 29.460 29.460 28.555 0.905 RESID 260 (Q): H 7.779 7.779 8.584 -0.805 RESID 261 (N): N 118.743 118.743 120.320 -1.577 RESID 261 (N): HA 4.710 4.710 4.835 -0.125 RESID 261 (N): C 174.821 174.821 174.819 0.002 RESID 261 (N): CA 53.285 53.285 53.424 -0.139 RESID 261 (N): CB 39.375 39.375 39.954 -0.579 RESID 261 (N): H 8.145 8.145 8.945 -0.800 RESID 262 (S): N 117.080 117.080 114.855 2.225 RESID 262 (S): HA 4.700 4.700 4.710 -0.010 RESID 262 (S): CA 56.504 56.504 57.754 -1.250 RESID 262 (S): CB 63.352 63.352 63.310 0.042 RESID 262 (S): H 8.115 8.115 8.043 0.072 RESID 263 (P): HA 4.486 4.486 4.550 -0.064 RESID 263 (P): C 177.114 177.114 175.684 1.430 RESID 263 (P): CA 63.435 63.435 62.895 0.541 RESID 263 (P): CB 32.326 32.326 30.319 2.007 RESID 264 (T): N 113.992 113.992 117.704 -3.712 RESID 264 (T): HA 4.308 4.308 4.426 -0.118 RESID 264 (T): C 174.137 174.137 173.419 0.718 RESID 264 (T): CA 61.855 61.855 61.878 -0.023 RESID 264 (T): CB 69.866 69.866 70.912 -1.046 RESID 264 (T): H 8.133 8.133 7.960 0.173 RESID 265 (A): N 127.501 127.501 127.403 0.098 RESID 265 (A): HA 4.411 4.411 4.098 0.313 RESID 265 (A): C 176.579 176.579 176.759 -0.180 RESID 265 (A): CA 52.571 52.571 52.901 -0.330 RESID 265 (A): CB 19.452 19.452 17.850 1.602 RESID 265 (A): H 8.221 8.221 8.454 -0.233 N HA C CA CB H RESID 140 (M): 1.384 -0.087 1.604 0.781 -0.300 0.646 RESID 141 (G): 2.964 ----- 0.655 0.335 ----- 0.790 RESID 142 (S): -2.354 -0.051 -0.343 0.880 0.558 -0.269 RESID 143 (T): 2.157 0.177 -3.050 -1.124 0.162 2.178 RESID 144 (N): -4.236 0.274 0.826 -1.461 -0.305 -0.002 RESID 145 (V): 4.418 -0.286 1.026 1.569 -0.829 0.180 RESID 146 (L): 2.434 -0.044 -1.203 -0.139 0.510 0.090 RESID 147 (I): -0.763 0.098 -0.426 0.242 1.847 -0.678 RESID 148 (I): -0.197 -0.074 0.061 -0.459 0.281 0.296 RESID 149 (E): -1.187 -0.477 -1.155 2.273 -2.322 -0.183 RESID 150 (D): -2.518 0.099 -1.249 -1.022 0.516 0.073 RESID 151 (E): 6.853 0.200 ----- 0.620 -0.400 2.143 RESID 152 (P): ----- 0.176 0.421 -0.390 0.782 ----- RESID 153 (L): -0.953 0.136 0.913 0.377 0.333 0.736 RESID 154 (I): -0.744 0.310 -0.225 -1.976 -0.702 -0.309 RESID 155 (S): -1.435 -0.375 0.036 0.773 -0.413 0.370 RESID 156 (M): -1.549 -0.154 -0.445 1.781 1.590 0.098 RESID 157 (Q): -0.620 0.097 1.287 0.193 0.212 -0.420 RESID 158 (L): 0.066 0.129 -0.916 -0.006 0.621 -0.065 RESID 159 (E): 1.775 -0.259 -0.903 0.581 0.595 0.614 RESID 160 (D): -1.894 -0.062 0.950 0.267 -0.339 0.034 RESID 161 (L): 1.413 0.172 1.293 0.601 0.499 -0.200 RESID 162 (V): 3.177 -0.300 1.481 2.597 -0.141 0.533 RESID 163 (R): -1.383 0.186 -12.178 0.447 0.224 0.752 RESID 164 (S): 2.665 0.020 -0.301 0.500 -0.402 -0.014 RESID 165 (L): 1.789 -0.100 0.025 -0.017 1.486 -0.012 RESID 166 (G): -0.340 ----- -0.062 -0.766 ----- -0.031 RESID 167 (H): 1.642 -0.115 0.100 0.303 -0.160 -0.699 RESID 168 (D): -0.846 -0.028 0.123 -0.163 -0.693 0.212 RESID 169 (I): -0.081 0.180 -0.085 -1.503 0.097 0.395 RESID 170 (A): 2.268 -0.685 0.060 0.073 -0.695 0.356 RESID 171 (G): -0.565 ----- -0.994 -0.294 ----- -0.222 RESID 172 (T): -0.814 0.015 -0.286 -0.097 -0.439 -0.103 RESID 173 (A): -1.330 -0.190 -0.407 -0.109 0.227 -0.010 RESID 174 (A): -3.026 -0.468 -1.184 -1.055 1.040 -0.923 RESID 175 (T): -4.482 -0.336 -1.063 -0.283 1.457 -0.058 RESID 176 (R): 3.088 -0.229 0.328 -0.924 1.273 0.550 RESID 177 (T): 1.140 -0.227 -0.302 0.049 0.720 0.523 RESID 178 (Q): -1.024 0.181 1.110 -0.122 0.418 0.101 RESID 179 (A): 1.922 -0.158 -1.910 0.423 -0.341 0.365 RESID 180 (Q): 0.347 -0.006 0.924 -0.139 -0.707 -0.326 RESID 181 (E): -0.610 -0.104 0.431 0.236 0.365 -0.071 RESID 182 (A): -1.453 0.136 1.559 -0.243 0.000 -0.165 RESID 183 (V): 0.076 -0.142 -1.070 -0.460 0.634 -0.049 RESID 184 (A): -0.601 0.036 0.427 -0.255 -0.277 -0.324 RESID 185 (K): -0.220 -0.098 -0.056 0.549 0.037 -0.387 RESID 186 (E): -0.424 -0.139 -1.424 0.188 0.059 -0.554 RESID 187 (K): -0.339 -0.340 ----- 0.542 0.022 -0.158 RESID 188 (P): ----- -0.152 -1.410 -0.243 0.120 ----- RESID 189 (G): -2.655 ----- -0.352 -0.402 ----- -0.008 RESID 190 (L): -1.624 -0.632 -0.348 0.255 -1.033 -0.043 RESID 191 (V): 3.521 0.221 -0.268 -0.135 -0.323 -0.635 RESID 192 (L): 1.030 -0.369 0.717 0.708 -3.833 -0.369 RESID 193 (A): -1.703 -0.127 -0.250 0.826 -0.607 0.464 RESID 194 (D): 3.988 0.044 -3.250 -0.169 -0.335 0.341 RESID 195 (I): -3.035 -0.200 -0.066 3.406 0.634 1.334 RESID 196 (Q): 0.129 0.146 -0.732 0.802 0.013 0.556 RESID 197 (L): 2.150 0.171 2.306 1.653 -5.011 -0.377 RESID 198 (A): -4.243 -0.101 0.128 2.066 1.397 -1.070 RESID 199 (D): -3.560 0.149 0.542 -1.478 -0.085 0.319 RESID 200 (G): 0.165 ----- -0.098 -0.435 ----- 0.210 RESID 201 (S): 0.354 -0.209 -1.394 1.182 -0.656 -0.056 RESID 202 (S): -5.543 0.252 1.952 -3.712 0.382 0.389 RESID 203 (G): 4.818 ----- 0.483 -0.815 ----- 1.913 RESID 204 (I): -1.391 -0.182 0.733 0.917 0.574 0.012 RESID 205 (D): -1.665 -0.260 -0.965 -1.067 -0.490 -0.962 RESID 206 (A): -3.313 0.362 -0.248 -0.764 -0.015 0.448 RESID 207 (V): -1.724 -0.076 -0.676 0.443 0.183 -0.029 RESID 208 (E): 1.759 0.045 1.201 0.473 -0.251 -0.372 RESID 209 (D): 0.413 -0.153 0.912 -0.040 -0.433 0.633 RESID 210 (I): 1.434 0.020 0.111 1.040 0.640 -0.053 RESID 211 (L): 1.870 0.444 -4.363 -0.281 -0.313 0.497 RESID 212 (G): -0.585 ----- -0.303 0.001 ----- -0.117 RESID 213 (Q): -0.734 -0.107 -1.015 0.303 1.072 0.343 RESID 214 (F): -0.950 -0.021 -2.131 0.395 0.639 0.459 RESID 215 (D): -1.040 -0.118 0.766 0.673 1.181 -0.351 RESID 216 (V): 0.440 0.489 ----- -1.657 0.857 -1.144 RESID 217 (P): ----- -0.039 -0.315 -0.321 -0.216 ----- RESID 218 (V): -1.880 0.035 -0.700 -0.965 1.601 -0.127 RESID 219 (I): -0.641 -0.182 1.015 -0.766 0.254 -0.176 RESID 220 (F): -1.253 0.174 0.060 1.659 2.338 -1.240 RESID 221 (I): -1.376 0.019 0.083 0.441 -0.897 0.054 RESID 222 (T): -4.368 0.414 -1.290 -1.046 -2.297 -0.814 RESID 223 (A): 5.885 0.065 -0.284 0.242 0.502 0.915 RESID 224 (Y): 1.834 0.355 ----- 0.584 1.288 2.211 RESID 225 (P): ----- -0.333 -0.446 -0.053 0.375 ----- RESID 226 (E): 2.507 -0.055 -0.089 0.442 -0.944 1.379 RESID 227 (R): -0.096 -0.116 0.331 0.985 -0.184 0.310 RESID 228 (L): -0.979 -0.175 1.188 0.666 0.993 0.136 RESID 229 (L): 3.074 -0.104 -0.166 -0.504 -1.452 0.022 RESID 230 (T): 0.085 0.300 0.594 -2.051 2.082 -1.170 RESID 231 (G): 1.501 ----- -0.472 0.345 ----- 0.386 RESID 232 (D): -1.797 -0.211 -1.633 -1.208 -1.181 0.175 RESID 233 (R): -1.498 -0.021 ----- 1.217 2.037 0.084 RESID 234 (P): ----- -0.104 0.602 0.016 0.036 ----- RESID 235 (E): 0.553 -0.405 ----- 1.347 -0.995 0.308 RESID 236 (P): ----- 0.026 0.145 -0.179 -0.356 ----- RESID 237 (T): 2.609 -0.331 -0.231 0.972 0.421 -0.385 RESID 238 (Y): -2.362 0.159 0.258 -0.407 1.929 0.115 RESID 239 (L): 1.090 -0.410 -0.968 0.650 0.342 0.054 RESID 240 (V): 2.907 -0.258 -0.398 0.452 -1.823 0.513 RESID 241 (T): 0.793 -0.347 0.816 0.843 -1.467 0.011 RESID 242 (K): -1.897 -0.302 ----- 0.806 1.654 -0.829 RESID 243 (P): ----- 0.128 0.225 -0.067 2.145 ----- RESID 244 (F): -0.481 0.393 -0.361 -1.642 2.135 0.780 RESID 245 (Q): -0.537 0.056 1.115 -0.946 0.376 0.158 RESID 246 (E): -0.680 -0.162 -0.129 1.222 -0.046 0.245 RESID 247 (S): -0.415 -0.264 -0.042 0.197 -1.308 0.458 RESID 248 (T): -0.701 0.054 0.846 -1.360 0.012 -0.243 RESID 249 (V): 0.735 -0.196 -0.708 0.786 0.153 -0.896 RESID 250 (R): -0.448 -0.125 -0.427 0.943 0.791 0.057 RESID 251 (T): -1.490 0.003 -0.438 -0.537 0.337 0.043 RESID 252 (T): 0.279 -0.448 -1.299 1.272 -0.644 -0.017 RESID 253 (I): -0.840 -0.314 -1.286 1.397 0.316 -0.214 RESID 254 (S): -1.625 -0.210 0.340 1.241 -1.011 -0.265 RESID 255 (Q): 0.665 -0.167 -0.222 0.528 0.269 0.162 RESID 256 (A): -1.838 0.424 -0.403 -0.042 0.418 0.028 RESID 257 (L): -2.919 -0.023 0.125 -1.022 -0.190 -0.197 RESID 258 (F): 0.675 -0.093 0.609 0.371 -1.581 0.258 RESID 259 (F): -0.493 0.050 1.604 -0.012 1.183 -0.428 RESID 260 (Q): -4.983 -0.293 -0.047 -0.526 0.905 -0.805 RESID 261 (N): -1.577 -0.125 0.002 -0.139 -0.579 -0.800 RESID 262 (S): 2.225 -0.010 ----- -1.250 0.042 0.072 RESID 263 (P): ----- -0.064 1.430 0.541 2.007 ----- RESID 264 (T): -3.712 -0.118 0.718 -0.023 -1.046 0.173 RESID 265 (A): 0.098 0.313 -0.180 -0.330 1.602 -0.233 DATA CS_STAT_INFO N RMS: 2.198 ppm Count: 118 Average Difference: 0.165 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 135 Average Difference: 0.020 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 119 Average Difference: 0.205 +/- 1.500 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 127 Average Difference: -0.095 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 119 Average Difference: -0.098 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 118 Average Difference: -0.071 +/- 0.614 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 139 (A): HA 4.372 4.372 4.693 -0.321 RESID 139 (A): C 177.850 177.850 177.554 0.296 RESID 139 (A): CA 52.408 52.408 51.352 1.056 RESID 139 (A): CB 19.579 19.579 18.282 1.297 RESID 140 (M): N 120.049 120.049 116.662 3.387 RESID 140 (M): HA 4.421 4.421 4.030 0.391 RESID 140 (M): C 176.756 176.756 176.343 0.413 RESID 140 (M): CA 56.070 56.070 55.247 0.823 RESID 140 (M): CB 32.650 32.650 29.900 2.750 RESID 140 (M): H 8.572 8.572 8.420 0.152 RESID 141 (G): N 111.347 111.347 106.666 4.681 RESID 141 (G): C 173.854 173.854 173.941 -0.087 RESID 141 (G): CA 45.331 45.331 45.385 -0.054 RESID 141 (G): H 8.515 8.515 8.250 0.265 RESID 142 (S): N 116.088 116.088 120.327 -4.239 RESID 142 (S): HA 4.741 4.741 4.343 0.398 RESID 142 (S): C 174.411 174.411 174.232 0.179 RESID 142 (S): CA 58.188 58.188 58.437 -0.249 RESID 142 (S): CB 64.751 64.751 63.684 1.067 RESID 142 (S): H 7.980 7.980 8.230 -0.250 RESID 143 (T): N 123.817 123.817 121.790 2.027 RESID 143 (T): HA 4.594 4.594 4.318 0.276 RESID 143 (T): C 171.685 171.685 174.575 -2.890 RESID 143 (T): CA 61.526 61.526 62.594 -1.068 RESID 143 (T): CB 69.918 69.918 69.279 0.639 RESID 143 (T): H 10.544 10.544 8.380 2.164 RESID 144 (N): N 121.522 121.522 125.615 -4.093 RESID 144 (N): HA 5.129 5.129 4.895 0.234 RESID 144 (N): C 174.936 174.936 174.221 0.715 RESID 144 (N): CA 51.150 51.150 52.444 -1.294 RESID 144 (N): CB 38.750 38.750 39.316 -0.565 RESID 144 (N): H 8.838 8.838 8.667 0.171 RESID 145 (V): N 124.198 124.198 119.777 4.421 RESID 145 (V): HA 4.600 4.600 4.843 -0.243 RESID 145 (V): C 175.930 175.930 175.171 0.759 RESID 145 (V): CA 62.186 62.186 61.118 1.068 RESID 145 (V): CB 34.662 34.662 35.053 -0.391 RESID 145 (V): H 9.008 9.008 8.811 0.197 RESID 146 (L): N 131.305 131.305 128.991 2.314 RESID 146 (L): HA 4.951 4.951 5.030 -0.079 RESID 146 (L): C 173.573 173.573 174.897 -1.324 RESID 146 (L): CA 53.505 53.505 53.601 -0.096 RESID 146 (L): CB 44.500 44.500 44.025 0.475 RESID 146 (L): H 8.785 8.785 8.824 -0.039 RESID 147 (I): N 127.623 127.623 128.438 -0.815 RESID 147 (I): HA 4.497 4.497 4.266 0.231 RESID 147 (I): C 174.228 174.228 174.608 -0.380 RESID 147 (I): CA 61.109 61.109 60.898 0.211 RESID 147 (I): CB 40.243 40.243 38.382 1.861 RESID 147 (I): H 8.198 8.198 8.944 -0.746 RESID 148 (I): N 128.919 128.919 129.250 -0.331 RESID 148 (I): HA 4.957 4.957 4.998 -0.041 RESID 148 (I): C 174.672 174.672 174.585 0.087 RESID 148 (I): CA 59.822 59.822 60.341 -0.519 RESID 148 (I): CB 38.309 38.309 38.029 0.280 RESID 148 (I): H 9.375 9.375 9.030 0.345 RESID 149 (E): N 126.260 126.260 127.193 -0.933 RESID 149 (E): HA 4.196 4.196 4.675 -0.479 RESID 149 (E): C 173.474 173.474 174.511 -1.037 RESID 149 (E): CA 57.720 57.720 55.668 2.052 RESID 149 (E): CB 30.857 30.857 33.158 -2.301 RESID 149 (E): H 8.396 8.396 8.522 -0.126 RESID 150 (D): N 124.627 124.627 126.891 -2.264 RESID 150 (D): HA 4.698 4.698 4.571 0.127 RESID 150 (D): C 175.705 175.705 176.807 -1.102 RESID 150 (D): CA 54.449 54.449 56.009 -1.560 RESID 150 (D): CB 42.112 42.112 41.591 0.521 RESID 150 (D): H 8.983 8.983 8.924 0.059 RESID 151 (E): N 127.248 127.248 119.868 7.380 RESID 151 (E): HA 4.805 4.805 4.557 0.248 RESID 151 (E): CA 54.820 54.820 53.864 0.956 RESID 151 (E): CB 29.553 29.553 30.462 -0.909 RESID 151 (E): H 10.377 10.377 7.993 2.384 RESID 152 (P): HA 4.438 4.438 4.324 0.114 RESID 152 (P): C 178.672 178.672 178.027 0.645 RESID 152 (P): CA 65.091 65.091 65.141 -0.050 RESID 152 (P): CB 32.596 32.596 31.791 0.805 RESID 153 (L): N 116.564 116.564 116.733 -0.169 RESID 153 (L): HA 4.163 4.163 4.053 0.110 RESID 153 (L): C 180.216 180.216 179.118 1.098 RESID 153 (L): CA 58.354 58.354 57.901 0.453 RESID 153 (L): CB 41.717 41.717 41.407 0.310 RESID 153 (L): H 8.896 8.896 8.103 0.793 RESID 154 (I): N 117.753 117.753 118.538 -0.785 RESID 154 (I): HA 4.078 4.078 3.758 0.320 RESID 154 (I): C 177.900 177.900 178.156 -0.256 RESID 154 (I): CA 62.874 62.874 64.763 -1.889 RESID 154 (I): CB 36.800 36.800 37.501 -0.701 RESID 154 (I): H 7.110 7.110 7.615 -0.505 RESID 155 (S): N 115.948 115.948 117.281 -1.333 RESID 155 (S): HA 3.817 3.817 4.146 -0.329 RESID 155 (S): C 176.890 176.890 176.879 0.011 RESID 155 (S): CA 62.662 62.662 61.994 0.668 RESID 155 (S): CB 62.218 62.218 62.680 -0.462 RESID 155 (S): H 8.648 8.648 8.185 0.463 RESID 156 (M): N 118.403 118.403 118.595 -0.192 RESID 156 (M): HA 4.218 4.218 4.669 -0.451 RESID 156 (M): C 177.999 177.999 178.314 -0.315 RESID 156 (M): CA 59.139 59.139 58.358 0.781 RESID 156 (M): CB 33.131 33.131 32.225 0.906 RESID 156 (M): H 8.511 8.511 8.564 -0.053 RESID 157 (Q): N 120.125 120.125 121.031 -0.906 RESID 157 (Q): HA 4.214 4.214 4.125 0.089 RESID 157 (Q): C 179.832 179.832 178.471 1.361 RESID 157 (Q): CA 59.096 59.096 58.943 0.153 RESID 157 (Q): CB 28.500 28.500 28.558 -0.058 RESID 157 (Q): H 7.428 7.428 7.805 -0.377 RESID 158 (L): N 119.948 119.948 120.067 -0.119 RESID 158 (L): HA 4.010 4.010 3.875 0.135 RESID 158 (L): C 178.184 178.184 178.957 -0.773 RESID 158 (L): CA 57.949 57.949 57.956 -0.007 RESID 158 (L): CB 42.155 42.155 41.573 0.582 RESID 158 (L): H 8.605 8.605 8.520 0.085 RESID 159 (E): N 121.338 121.338 119.616 1.722 RESID 159 (E): HA 3.649 3.649 3.861 -0.212 RESID 159 (E): C 178.262 178.262 179.044 -0.782 RESID 159 (E): CA 60.368 60.368 59.888 0.480 RESID 159 (E): CB 29.903 29.903 29.271 0.632 RESID 159 (E): H 8.958 8.958 8.496 0.462 RESID 160 (D): N 118.294 118.294 119.828 -1.534 RESID 160 (D): HA 4.345 4.345 4.407 -0.062 RESID 160 (D): C 179.444 179.444 178.709 0.735 RESID 160 (D): CA 57.459 57.459 57.240 0.218 RESID 160 (D): CB 40.550 40.550 40.985 -0.435 RESID 160 (D): H 8.141 8.141 8.219 -0.078 RESID 161 (L): N 122.359 122.359 121.100 1.259 RESID 161 (L): HA 4.121 4.121 4.105 0.016 RESID 161 (L): C 180.241 180.241 178.417 1.824 RESID 161 (L): CA 58.595 58.595 58.014 0.581 RESID 161 (L): CB 42.630 42.630 41.948 0.682 RESID 161 (L): H 8.103 8.103 7.899 0.204 RESID 162 (V): N 120.495 120.495 118.729 1.766 RESID 162 (V): HA 3.450 3.450 3.665 -0.215 RESID 162 (V): C 178.671 178.671 177.828 0.843 RESID 162 (V): CA 67.731 67.731 65.295 2.436 RESID 162 (V): CB 31.807 31.807 31.342 0.465 RESID 162 (V): H 8.832 8.832 8.503 0.329 RESID 163 (R): N 119.183 119.183 120.694 -1.511 RESID 163 (R): HA 4.525 4.525 4.363 0.162 RESID 163 (R): C 166.849 166.849 179.360 -12.511 RESID 163 (R): CA 59.766 59.766 59.641 0.125 RESID 163 (R): CB 30.068 30.068 29.993 0.075 RESID 163 (R): H 8.540 8.540 8.304 0.236 RESID 164 (S): N 118.241 118.241 116.992 1.249 RESID 164 (S): HA 4.327 4.327 4.263 0.064 RESID 164 (S): C 175.629 175.629 175.914 -0.285 RESID 164 (S): CA 61.533 61.533 61.556 -0.023 RESID 164 (S): CB 62.569 62.569 62.993 -0.424 RESID 164 (S): H 8.370 8.370 8.095 0.275 RESID 165 (L): N 121.488 121.488 118.577 2.911 RESID 165 (L): HA 4.292 4.292 4.274 0.018 RESID 165 (L): C 176.511 176.511 177.160 -0.649 RESID 165 (L): CA 54.762 54.762 55.547 -0.785 RESID 165 (L): CB 43.578 43.578 42.399 1.179 RESID 165 (L): H 7.284 7.284 7.359 -0.075 RESID 166 (G): N 106.004 106.004 105.623 0.381 RESID 166 (G): C 173.663 173.663 173.496 0.167 RESID 166 (G): CA 44.759 44.759 45.008 -0.249 RESID 166 (G): H 7.894 7.894 7.909 -0.015 RESID 167 (H): N 119.094 119.094 117.209 1.885 RESID 167 (H): HA 5.035 5.035 4.967 0.068 RESID 167 (H): C 174.072 174.072 174.084 -0.012 RESID 167 (H): CA 55.259 55.259 55.215 0.044 RESID 167 (H): CB 32.622 32.622 32.714 -0.092 RESID 167 (H): H 7.023 7.023 7.822 -0.799 RESID 168 (D): N 118.751 118.751 120.032 -1.281 RESID 168 (D): HA 5.031 5.031 4.959 0.072 RESID 168 (D): C 175.156 175.156 175.565 -0.409 RESID 168 (D): CA 52.554 52.554 53.039 -0.485 RESID 168 (D): CB 44.032 44.032 44.264 -0.232 RESID 168 (D): H 8.507 8.507 8.224 0.283 RESID 169 (I): N 120.694 120.694 120.810 -0.116 RESID 169 (I): HA 4.634 4.634 4.357 0.277 RESID 169 (I): C 176.435 176.435 176.432 0.003 RESID 169 (I): CA 58.223 58.223 59.841 -1.618 RESID 169 (I): CB 37.254 37.254 37.181 0.073 RESID 169 (I): H 8.907 8.907 8.527 0.380 RESID 170 (A): N 131.903 131.903 129.866 2.037 RESID 170 (A): HA 4.232 4.232 4.884 -0.652 RESID 170 (A): C 177.231 177.231 177.057 0.174 RESID 170 (A): CA 52.666 52.666 52.379 0.287 RESID 170 (A): CB 19.713 19.713 20.532 -0.819 RESID 170 (A): H 9.123 9.123 8.854 0.269 RESID 171 (G): N 102.879 102.879 103.581 -0.702 RESID 171 (G): C 170.564 170.564 171.459 -0.895 RESID 171 (G): CA 44.739 44.739 45.217 -0.478 RESID 171 (G): H 7.147 7.147 7.390 -0.243 RESID 172 (T): N 112.386 112.386 113.085 -0.699 RESID 172 (T): HA 5.365 5.365 5.325 0.040 RESID 172 (T): C 173.404 173.404 173.558 -0.154 RESID 172 (T): CA 59.777 59.777 60.109 -0.332 RESID 172 (T): CB 70.548 70.548 70.978 -0.430 RESID 172 (T): H 8.192 8.192 8.284 -0.092 RESID 173 (A): N 124.898 124.898 127.445 -2.547 RESID 173 (A): HA 4.742 4.742 4.914 -0.172 RESID 173 (A): C 174.821 174.821 175.221 -0.400 RESID 173 (A): CA 50.742 50.742 50.525 0.217 RESID 173 (A): CB 22.414 22.414 22.262 0.152 RESID 173 (A): H 8.978 8.978 9.006 -0.028 RESID 174 (A): N 120.742 120.742 123.636 -2.894 RESID 174 (A): HA 4.311 4.311 4.635 -0.324 RESID 174 (A): C 175.031 175.031 176.339 -1.308 RESID 174 (A): CA 51.389 51.389 52.843 -1.454 RESID 174 (A): CB 21.526 21.526 20.535 0.991 RESID 174 (A): H 8.696 8.696 9.461 -0.765 RESID 175 (T): N 103.075 103.075 107.289 -4.214 RESID 175 (T): HA 4.440 4.440 4.710 -0.270 RESID 175 (T): C 173.587 173.587 174.651 -1.064 RESID 175 (T): CA 59.317 59.317 59.638 -0.321 RESID 175 (T): CB 73.424 73.424 71.990 1.434 RESID 175 (T): H 7.169 7.169 7.241 -0.072 RESID 176 (R): N 124.671 124.671 121.461 3.210 RESID 176 (R): HA 3.797 3.797 4.046 -0.249 RESID 176 (R): C 177.830 177.830 177.552 0.278 RESID 176 (R): CA 59.852 59.852 60.714 -0.862 RESID 176 (R): CB 31.614 31.614 30.383 1.231 RESID 176 (R): H 8.790 8.790 8.248 0.542 RESID 177 (T): N 116.553 116.553 115.945 0.608 RESID 177 (T): HA 3.931 3.931 3.939 -0.008 RESID 177 (T): C 176.711 176.711 176.931 -0.220 RESID 177 (T): CA 66.718 66.718 67.214 -0.496 RESID 177 (T): CB 68.840 68.840 68.105 0.735 RESID 177 (T): H 8.855 8.855 8.305 0.550 RESID 178 (Q): N 119.534 119.534 121.082 -1.548 RESID 178 (Q): HA 4.184 4.184 4.344 -0.160 RESID 178 (Q): C 179.349 179.349 178.436 0.913 RESID 178 (Q): CA 58.844 58.844 58.947 -0.103 RESID 178 (Q): CB 28.925 28.925 28.671 0.254 RESID 178 (Q): H 7.977 7.977 7.989 -0.012 RESID 179 (A): N 124.380 124.380 122.395 1.985 RESID 179 (A): HA 3.844 3.844 3.988 -0.144 RESID 179 (A): C 177.875 177.875 179.837 -1.962 RESID 179 (A): CA 55.636 55.636 55.204 0.432 RESID 179 (A): CB 17.738 17.738 18.020 -0.282 RESID 179 (A): H 8.059 8.059 7.809 0.250 RESID 180 (Q): N 117.680 117.680 118.189 -0.509 RESID 180 (Q): HA 3.967 3.967 3.896 0.071 RESID 180 (Q): C 179.868 179.868 178.961 0.907 RESID 180 (Q): CA 58.799 58.799 59.214 -0.415 RESID 180 (Q): CB 27.969 27.969 28.685 -0.716 RESID 180 (Q): H 7.906 7.906 8.235 -0.329 RESID 181 (E): N 119.073 119.073 120.191 -1.118 RESID 181 (E): HA 4.017 4.017 3.991 0.026 RESID 181 (E): C 179.128 179.128 178.978 0.150 RESID 181 (E): CA 58.951 58.951 59.145 -0.194 RESID 181 (E): CB 29.706 29.706 29.381 0.325 RESID 181 (E): H 8.000 8.000 7.992 0.008 RESID 182 (A): N 121.523 121.523 122.408 -0.885 RESID 182 (A): HA 4.178 4.178 4.028 0.150 RESID 182 (A): C 181.080 181.080 179.466 1.614 RESID 182 (A): CA 55.304 55.304 55.448 -0.144 RESID 182 (A): CB 18.519 18.519 18.525 -0.006 RESID 182 (A): H 8.129 8.129 8.354 -0.225 RESID 183 (V): N 115.121 115.121 117.762 -2.641 RESID 183 (V): HA 4.338 4.338 4.528 -0.190 RESID 183 (V): C 176.212 176.212 177.329 -1.117 RESID 183 (V): CA 63.837 63.837 63.988 -0.151 RESID 183 (V): CB 31.623 31.623 31.651 -0.028 RESID 183 (V): H 7.878 7.878 8.011 -0.133 RESID 184 (A): N 120.894 120.894 122.004 -1.110 RESID 184 (A): HA 4.192 4.192 4.222 -0.030 RESID 184 (A): C 179.232 179.232 178.817 0.415 RESID 184 (A): CA 53.883 53.883 54.278 -0.395 RESID 184 (A): CB 18.519 18.519 18.818 -0.299 RESID 184 (A): H 7.390 7.390 8.048 -0.658 RESID 185 (K): N 116.551 116.551 117.759 -1.208 RESID 185 (K): HA 4.228 4.228 4.252 -0.024 RESID 185 (K): C 176.737 176.737 177.039 -0.302 RESID 185 (K): CA 57.988 57.988 57.995 -0.007 RESID 185 (K): CB 33.779 33.779 33.500 0.279 RESID 185 (K): H 7.263 7.263 7.877 -0.614 RESID 186 (E): N 119.167 119.167 119.614 -0.447 RESID 186 (E): HA 4.298 4.298 4.455 -0.157 RESID 186 (E): C 173.007 173.007 174.051 -1.044 RESID 186 (E): CA 55.551 55.551 55.163 0.387 RESID 186 (E): CB 32.828 32.828 32.729 0.099 RESID 186 (E): H 7.798 7.798 8.122 -0.324 RESID 187 (K): N 126.758 126.758 127.584 -0.826 RESID 187 (K): HA 4.107 4.107 4.257 -0.150 RESID 187 (K): CA 54.033 54.033 53.100 0.933 RESID 187 (K): CB 32.495 32.495 32.282 0.213 RESID 187 (K): H 8.374 8.374 8.520 -0.146 RESID 188 (P): HA 4.513 4.513 4.682 -0.169 RESID 188 (P): C 175.011 175.011 176.560 -1.549 RESID 188 (P): CA 62.047 62.047 62.248 -0.202 RESID 188 (P): CB 32.894 32.894 32.852 0.042 RESID 189 (G): N 106.410 106.410 107.980 -1.570 RESID 189 (G): C 172.966 172.966 173.347 -0.381 RESID 189 (G): CA 44.584 44.584 44.862 -0.278 RESID 189 (G): H 8.805 8.805 8.826 -0.021 RESID 190 (L): N 117.555 117.555 119.503 -1.948 RESID 190 (L): HA 4.451 4.451 4.943 -0.492 RESID 190 (L): C 173.638 173.638 173.956 -0.318 RESID 190 (L): CA 54.929 54.929 54.829 0.100 RESID 190 (L): CB 44.702 44.702 45.888 -1.186 RESID 190 (L): H 7.198 7.198 7.373 -0.175 RESID 191 (V): N 126.262 126.262 123.344 2.918 RESID 191 (V): HA 4.893 4.893 4.740 0.153 RESID 191 (V): C 173.150 173.150 173.520 -0.370 RESID 191 (V): CA 60.780 60.780 61.261 -0.481 RESID 191 (V): CB 35.013 35.013 35.361 -0.348 RESID 191 (V): H 8.219 8.219 8.809 -0.590 RESID 192 (L): N 128.115 128.115 126.902 1.213 RESID 192 (L): HA 5.109 5.109 5.404 -0.295 RESID 192 (L): C 175.079 175.079 174.531 0.548 RESID 192 (L): CA 53.229 53.229 52.641 0.588 RESID 192 (L): CB 41.659 41.659 45.662 -4.003 RESID 192 (L): H 8.764 8.764 9.141 -0.377 RESID 193 (A): N 125.628 125.628 126.882 -1.254 RESID 193 (A): HA 5.128 5.128 5.309 -0.181 RESID 193 (A): C 174.921 174.921 175.173 -0.252 RESID 193 (A): CA 51.887 51.887 51.162 0.725 RESID 193 (A): CB 22.181 22.181 22.712 -0.531 RESID 193 (A): H 8.931 8.931 8.330 0.601 RESID 194 (D): N 124.084 124.084 120.082 4.002 RESID 194 (D): HA 5.387 5.387 5.384 0.003 RESID 194 (D): C 173.671 173.671 177.011 -3.340 RESID 194 (D): CA 52.041 52.041 52.132 -0.090 RESID 194 (D): CB 44.040 44.040 44.257 -0.217 RESID 194 (D): H 8.505 8.505 8.105 0.400 RESID 195 (I): N 117.147 117.147 119.806 -2.659 RESID 195 (I): HA 4.068 4.068 4.294 -0.226 RESID 195 (I): C 176.745 176.745 176.687 0.058 RESID 195 (I): CA 65.553 65.553 61.896 3.657 RESID 195 (I): CB 39.109 39.109 38.510 0.600 RESID 195 (I): H 9.353 9.353 8.038 1.315 RESID 196 (Q): N 121.376 121.376 120.740 0.636 RESID 196 (Q): HA 4.553 4.553 4.677 -0.124 RESID 196 (Q): C 174.436 174.436 174.997 -0.561 RESID 196 (Q): CA 56.069 56.069 55.023 1.046 RESID 196 (Q): CB 28.371 28.371 29.730 -1.359 RESID 196 (Q): H 8.454 8.454 7.963 0.491 RESID 197 (L): N 127.637 127.637 124.335 3.302 RESID 197 (L): HA 4.655 4.655 4.664 -0.009 RESID 197 (L): C 180.172 180.172 177.864 2.308 RESID 197 (L): CA 54.928 54.928 52.834 2.095 RESID 197 (L): CB 38.236 38.236 43.982 -5.746 RESID 197 (L): H 7.751 7.751 8.087 -0.336 RESID 198 (A): N 119.033 119.033 123.787 -4.754 RESID 198 (A): HA 4.112 4.112 4.049 0.063 RESID 198 (A): C 178.275 178.275 178.529 -0.254 RESID 198 (A): CA 56.750 56.750 55.274 1.476 RESID 198 (A): CB 20.333 20.333 18.698 1.635 RESID 198 (A): H 7.753 7.753 9.051 -1.298 RESID 199 (D): N 113.794 113.794 117.259 -3.465 RESID 199 (D): HA 4.746 4.746 4.606 0.140 RESID 199 (D): C 177.074 177.074 176.986 0.088 RESID 199 (D): CA 52.247 52.247 53.893 -1.646 RESID 199 (D): CB 40.258 40.258 41.180 -0.922 RESID 199 (D): H 8.590 8.590 8.407 0.183 RESID 200 (G): N 107.706 107.706 107.075 0.631 RESID 200 (G): C 174.375 174.375 174.100 0.275 RESID 200 (G): CA 45.253 45.253 45.299 -0.046 RESID 200 (G): H 7.755 7.755 7.837 -0.082 RESID 201 (S): N 115.397 115.397 115.015 0.382 RESID 201 (S): HA 4.333 4.333 4.447 -0.114 RESID 201 (S): C 172.199 172.199 173.570 -1.371 RESID 201 (S): CA 58.962 58.962 57.820 1.142 RESID 201 (S): CB 64.008 64.008 64.727 -0.719 RESID 201 (S): H 7.837 7.837 7.866 -0.029 RESID 202 (S): N 111.618 111.618 117.274 -5.656 RESID 202 (S): HA 5.530 5.530 5.236 0.294 RESID 202 (S): C 177.991 177.991 176.103 1.888 RESID 202 (S): CA 54.380 54.380 58.385 -4.005 RESID 202 (S): CB 64.986 64.986 64.069 0.917 RESID 202 (S): H 8.845 8.845 8.470 0.375 RESID 203 (G): N 118.568 118.568 114.367 4.201 RESID 203 (G): C 176.129 176.129 175.588 0.541 RESID 203 (G): CA 46.211 46.211 46.946 -0.735 RESID 203 (G): H 11.030 11.030 9.131 1.899 RESID 204 (I): N 119.896 119.896 121.572 -1.676 RESID 204 (I): HA 3.749 3.749 3.904 -0.155 RESID 204 (I): C 177.985 177.985 177.259 0.726 RESID 204 (I): CA 66.116 66.116 65.376 0.740 RESID 204 (I): CB 38.216 38.216 37.642 0.574 RESID 204 (I): H 8.056 8.056 8.055 0.001 RESID 205 (D): N 119.187 119.187 120.471 -1.284 RESID 205 (D): HA 4.386 4.386 4.587 -0.201 RESID 205 (D): C 177.677 177.677 178.601 -0.924 RESID 205 (D): CA 57.136 57.136 58.072 -0.936 RESID 205 (D): CB 39.672 39.672 40.106 -0.434 RESID 205 (D): H 6.743 6.743 7.734 -0.991 RESID 206 (A): N 119.203 119.203 122.811 -3.608 RESID 206 (A): HA 4.390 4.390 4.028 0.362 RESID 206 (A): C 179.159 179.159 179.366 -0.207 RESID 206 (A): CA 54.400 54.400 55.269 -0.869 RESID 206 (A): CB 18.530 18.530 18.540 -0.010 RESID 206 (A): H 8.046 8.046 7.718 0.328 RESID 207 (V): N 117.439 117.439 119.054 -1.615 RESID 207 (V): HA 3.448 3.448 3.424 0.024 RESID 207 (V): C 177.561 177.561 178.229 -0.668 RESID 207 (V): CA 67.581 67.581 67.174 0.407 RESID 207 (V): CB 31.701 31.701 31.672 0.029 RESID 207 (V): H 8.143 8.143 8.303 -0.160 RESID 208 (E): N 121.267 121.267 118.887 2.380 RESID 208 (E): HA 3.960 3.960 3.951 0.009 RESID 208 (E): C 180.253 180.253 179.057 1.196 RESID 208 (E): CA 60.142 60.142 59.514 0.628 RESID 208 (E): CB 28.984 28.984 29.263 -0.279 RESID 208 (E): H 8.269 8.269 8.527 -0.258 RESID 209 (D): N 120.452 120.452 120.247 0.205 RESID 209 (D): HA 4.225 4.225 4.392 -0.167 RESID 209 (D): C 179.720 179.720 178.896 0.824 RESID 209 (D): CA 57.255 57.255 57.061 0.194 RESID 209 (D): CB 40.434 40.434 40.835 -0.401 RESID 209 (D): H 8.406 8.406 7.891 0.515 RESID 210 (I): N 122.144 122.144 121.207 0.937 RESID 210 (I): HA 3.484 3.484 3.588 -0.104 RESID 210 (I): C 177.600 177.600 177.712 -0.112 RESID 210 (I): CA 66.071 66.071 64.889 1.182 RESID 210 (I): CB 38.759 38.759 38.224 0.535 RESID 210 (I): H 7.691 7.691 7.859 -0.168 RESID 211 (L): N 119.458 119.458 116.860 2.598 RESID 211 (L): HA 4.912 4.912 4.518 0.394 RESID 211 (L): C 174.437 174.437 178.574 -4.137 RESID 211 (L): CA 56.148 56.148 56.104 0.044 RESID 211 (L): CB 41.300 41.300 41.724 -0.424 RESID 211 (L): H 8.921 8.921 8.442 0.479 RESID 212 (G): N 104.269 104.269 104.724 -0.455 RESID 212 (G): C 174.184 174.184 174.533 -0.349 RESID 212 (G): CA 45.883 45.883 45.709 0.174 RESID 212 (G): H 7.728 7.728 7.497 0.231 RESID 213 (Q): N 118.283 118.283 118.912 -0.629 RESID 213 (Q): HA 4.262 4.262 4.279 -0.017 RESID 213 (Q): C 175.443 175.443 176.200 -0.757 RESID 213 (Q): CA 56.735 56.735 56.419 0.316 RESID 213 (Q): CB 31.736 31.736 30.693 1.043 RESID 213 (Q): H 7.829 7.829 7.567 0.262 RESID 214 (F): N 117.348 117.348 117.553 -0.205 RESID 214 (F): HA 4.784 4.784 4.833 -0.049 RESID 214 (F): C 172.379 172.379 174.180 -1.801 RESID 214 (F): CA 55.637 55.637 55.697 -0.060 RESID 214 (F): CB 41.110 41.110 40.797 0.312 RESID 214 (F): H 8.333 8.333 7.879 0.454 RESID 215 (D): N 118.416 118.416 119.698 -1.282 RESID 215 (D): HA 4.744 4.744 4.838 -0.094 RESID 215 (D): C 175.595 175.595 174.748 0.847 RESID 215 (D): CA 54.144 54.144 53.150 0.994 RESID 215 (D): CB 41.347 41.347 39.923 1.424 RESID 215 (D): H 8.277 8.277 8.693 -0.416 RESID 216 (V): N 121.240 121.240 120.756 0.484 RESID 216 (V): HA 4.724 4.724 4.284 0.440 RESID 216 (V): CA 57.710 57.710 58.295 -0.585 RESID 216 (V): CB 34.908 34.908 34.784 0.124 RESID 216 (V): H 6.952 6.952 7.604 -0.652 RESID 217 (P): HA 4.573 4.573 4.602 -0.029 RESID 217 (P): C 175.090 175.090 174.818 0.272 RESID 217 (P): CA 62.826 62.826 62.546 0.280 RESID 217 (P): CB 31.918 31.918 32.527 -0.609 RESID 218 (V): N 120.582 120.582 122.076 -1.494 RESID 218 (V): HA 4.817 4.817 4.720 0.097 RESID 218 (V): C 174.878 174.878 175.722 -0.844 RESID 218 (V): CA 59.860 59.860 61.308 -1.448 RESID 218 (V): CB 35.950 35.950 34.667 1.283 RESID 218 (V): H 8.107 8.107 8.414 -0.307 RESID 219 (I): N 125.822 125.822 125.996 -0.174 RESID 219 (I): HA 4.440 4.440 4.533 -0.093 RESID 219 (I): C 175.690 175.690 174.628 1.062 RESID 219 (I): CA 59.507 59.507 60.334 -0.827 RESID 219 (I): CB 40.480 40.480 39.887 0.593 RESID 219 (I): H 8.845 8.845 9.069 -0.224 RESID 220 (F): N 126.126 126.126 127.446 -1.320 RESID 220 (F): HA 5.320 5.320 5.048 0.272 RESID 220 (F): C 175.260 175.260 175.212 0.048 RESID 220 (F): CA 58.438 58.438 56.993 1.445 RESID 220 (F): CB 41.983 41.983 39.395 2.588 RESID 220 (F): H 8.103 8.103 9.250 -1.147 RESID 221 (I): N 124.840 124.840 126.276 -1.436 RESID 221 (I): HA 5.361 5.361 5.442 -0.081 RESID 221 (I): C 175.464 175.464 175.323 0.141 RESID 221 (I): CA 60.751 60.751 60.293 0.458 RESID 221 (I): CB 37.966 37.966 38.900 -0.934 RESID 221 (I): H 8.420 8.420 8.361 0.059 RESID 222 (T): N 115.843 115.843 119.797 -3.954 RESID 222 (T): HA 5.722 5.722 5.220 0.502 RESID 222 (T): C 172.587 172.587 173.898 -1.311 RESID 222 (T): CA 58.885 58.885 59.989 -1.104 RESID 222 (T): CB 69.908 69.908 72.128 -2.220 RESID 222 (T): H 8.005 8.005 8.730 -0.725 RESID 223 (A): N 131.836 131.836 125.811 6.025 RESID 223 (A): HA 4.498 4.498 4.421 0.077 RESID 223 (A): C 176.059 176.059 176.287 -0.228 RESID 223 (A): CA 52.033 52.033 51.793 0.240 RESID 223 (A): CB 19.680 19.680 19.177 0.503 RESID 223 (A): H 9.495 9.495 8.485 1.010 RESID 224 (Y): N 119.898 119.898 118.240 1.658 RESID 224 (Y): HA 5.250 5.250 4.868 0.382 RESID 224 (Y): CA 55.300 55.300 54.554 0.746 RESID 224 (Y): CB 38.830 38.830 37.795 1.035 RESID 224 (Y): H 9.707 9.707 7.377 2.330 RESID 225 (P): HA 3.880 3.880 4.288 -0.408 RESID 225 (P): C 177.772 177.772 177.899 -0.127 RESID 225 (P): CA 65.160 65.160 65.237 -0.077 RESID 225 (P): CB 32.014 32.014 31.780 0.234 RESID 226 (E): N 119.771 119.771 115.127 4.644 RESID 226 (E): HA 4.102 4.102 4.062 0.040 RESID 226 (E): C 178.637 178.637 177.761 0.876 RESID 226 (E): CA 59.149 59.149 58.491 0.658 RESID 226 (E): CB 27.440 27.440 28.128 -0.688 RESID 226 (E): H 10.146 10.146 8.772 1.374 RESID 227 (R): N 119.678 119.678 118.964 0.714 RESID 227 (R): HA 4.096 4.096 4.147 -0.051 RESID 227 (R): C 176.804 176.804 177.847 -1.043 RESID 227 (R): CA 58.118 58.118 57.801 0.317 RESID 227 (R): CB 30.062 30.062 30.222 -0.160 RESID 227 (R): H 7.952 7.952 7.578 0.374 RESID 228 (L): N 116.682 116.682 118.359 -1.677 RESID 228 (L): HA 4.133 4.133 4.179 -0.046 RESID 228 (L): C 177.198 177.198 178.041 -0.843 RESID 228 (L): CA 55.209 55.209 56.361 -1.152 RESID 228 (L): CB 43.142 43.142 42.628 0.514 RESID 228 (L): H 7.633 7.633 7.515 0.118 RESID 229 (L): N 120.432 120.432 119.709 0.723 RESID 229 (L): HA 4.552 4.552 4.328 0.224 RESID 229 (L): C 176.861 176.861 176.606 0.255 RESID 229 (L): CA 54.065 54.065 54.302 -0.237 RESID 229 (L): CB 41.061 41.061 39.589 1.472 RESID 229 (L): H 7.299 7.299 7.947 -0.648 RESID 230 (T): N 111.061 111.061 114.914 -3.853 RESID 230 (T): HA 4.320 4.320 4.421 -0.101 RESID 230 (T): C 175.564 175.564 175.701 -0.137 RESID 230 (T): CA 61.865 61.865 61.182 0.683 RESID 230 (T): CB 69.888 69.888 67.562 2.326 RESID 230 (T): H 7.474 7.474 8.123 -0.649 RESID 231 (G): N 110.256 110.256 113.317 -3.061 RESID 231 (G): C 174.123 174.123 174.365 -0.242 RESID 231 (G): CA 45.731 45.731 46.432 -0.701 RESID 231 (G): H 8.595 8.595 8.152 0.443 RESID 232 (D): N 118.907 118.907 125.332 -6.425 RESID 232 (D): HA 4.557 4.557 4.599 -0.042 RESID 232 (D): C 175.125 175.125 176.339 -1.214 RESID 232 (D): CA 54.330 54.330 53.988 0.342 RESID 232 (D): CB 40.764 40.764 40.704 0.060 RESID 232 (D): H 8.237 8.237 8.468 -0.231 RESID 233 (R): N 118.957 118.957 121.316 -2.359 RESID 233 (R): HA 4.665 4.665 4.582 0.083 RESID 233 (R): CA 53.839 53.839 54.692 -0.853 RESID 233 (R): CB 30.931 30.931 29.481 1.450 RESID 233 (R): H 7.531 7.531 7.336 0.195 RESID 234 (P): HA 4.390 4.390 4.435 -0.045 RESID 234 (P): C 176.481 176.481 175.897 0.584 RESID 234 (P): CA 62.730 62.730 62.872 -0.142 RESID 234 (P): CB 32.092 32.092 32.044 0.048 RESID 235 (E): N 123.188 123.188 121.911 1.277 RESID 235 (E): HA 4.220 4.220 4.440 -0.220 RESID 235 (E): CA 55.405 55.405 53.930 1.475 RESID 235 (E): CB 28.910 28.910 29.984 -1.074 RESID 235 (E): H 8.640 8.640 8.334 0.306 RESID 236 (P): HA 4.573 4.573 4.320 0.253 RESID 236 (P): C 176.313 176.313 176.374 -0.061 RESID 236 (P): CA 62.515 62.515 63.060 -0.545 RESID 236 (P): CB 31.870 31.870 31.980 -0.110 RESID 237 (T): N 118.410 118.410 115.845 2.565 RESID 237 (T): HA 3.808 3.808 3.978 -0.170 RESID 237 (T): C 174.155 174.155 174.343 -0.188 RESID 237 (T): CA 65.241 65.241 64.353 0.888 RESID 237 (T): CB 69.379 69.379 68.888 0.491 RESID 237 (T): H 8.094 8.094 8.341 -0.247 RESID 238 (Y): N 118.020 118.020 119.482 -1.462 RESID 238 (Y): HA 4.978 4.978 4.787 0.191 RESID 238 (Y): C 173.745 173.745 173.421 0.324 RESID 238 (Y): CA 56.602 56.602 57.222 -0.620 RESID 238 (Y): CB 41.128 41.128 39.682 1.446 RESID 238 (Y): H 8.397 8.397 8.230 0.167 RESID 239 (L): N 127.038 127.038 126.074 0.964 RESID 239 (L): HA 5.220 5.220 5.634 -0.414 RESID 239 (L): C 174.452 174.452 175.172 -0.720 RESID 239 (L): CA 54.395 54.395 54.089 0.306 RESID 239 (L): CB 45.258 45.258 45.249 0.009 RESID 239 (L): H 8.665 8.665 8.635 0.030 RESID 240 (V): N 129.938 129.938 126.483 3.455 RESID 240 (V): HA 4.335 4.335 4.555 -0.220 RESID 240 (V): C 174.425 174.425 174.996 -0.571 RESID 240 (V): CA 61.176 61.176 60.914 0.262 RESID 240 (V): CB 34.295 34.295 35.969 -1.674 RESID 240 (V): H 9.692 9.692 9.330 0.362 RESID 241 (T): N 116.880 116.880 117.331 -0.451 RESID 241 (T): HA 5.040 5.040 5.295 -0.255 RESID 241 (T): C 175.085 175.085 174.408 0.677 RESID 241 (T): CA 60.680 60.680 60.235 0.445 RESID 241 (T): CB 69.481 69.481 70.374 -0.893 RESID 241 (T): H 8.116 8.116 8.363 -0.247 RESID 242 (K): N 120.868 120.868 123.864 -2.996 RESID 242 (K): HA 4.419 4.419 4.672 -0.253 RESID 242 (K): CA 53.910 53.910 53.879 0.031 RESID 242 (K): CB 34.800 34.800 32.928 1.872 RESID 242 (K): H 7.388 7.388 8.231 -0.843 RESID 243 (P): HA 4.435 4.435 4.278 0.157 RESID 243 (P): C 175.886 175.886 175.538 0.348 RESID 243 (P): CA 62.162 62.162 62.233 -0.071 RESID 243 (P): CB 34.322 34.322 32.139 2.183 RESID 244 (F): N 118.983 118.983 119.310 -0.327 RESID 244 (F): HA 5.286 5.286 4.935 0.351 RESID 244 (F): C 175.356 175.356 176.049 -0.693 RESID 244 (F): CA 54.426 54.426 56.084 -1.658 RESID 244 (F): CB 41.931 41.931 40.119 1.812 RESID 244 (F): H 7.917 7.917 7.259 0.658 RESID 245 (Q): N 119.327 119.327 121.317 -1.990 RESID 245 (Q): HA 4.720 4.720 4.511 0.209 RESID 245 (Q): C 177.795 177.795 176.730 1.065 RESID 245 (Q): CA 53.735 53.735 55.012 -1.277 RESID 245 (Q): CB 30.130 30.130 29.701 0.428 RESID 245 (Q): H 8.875 8.875 8.595 0.281 RESID 246 (E): N 125.553 125.553 125.839 -0.286 RESID 246 (E): HA 3.825 3.825 4.037 -0.212 RESID 246 (E): C 178.576 178.576 178.567 0.009 RESID 246 (E): CA 61.236 61.236 60.061 1.175 RESID 246 (E): CB 29.500 29.500 29.424 0.076 RESID 246 (E): H 9.501 9.501 9.291 0.210 RESID 247 (S): N 113.406 113.406 115.659 -2.253 RESID 247 (S): HA 4.050 4.050 4.314 -0.264 RESID 247 (S): C 176.709 176.709 176.865 -0.156 RESID 247 (S): CA 61.710 61.710 61.576 0.134 RESID 247 (S): CB 61.442 61.442 62.683 -1.241 RESID 247 (S): H 8.873 8.873 8.489 0.384 RESID 248 (T): N 119.319 119.319 120.494 -1.175 RESID 248 (T): HA 4.090 4.090 4.053 0.037 RESID 248 (T): C 177.370 177.370 176.554 0.816 RESID 248 (T): CA 65.590 65.590 66.400 -0.810 RESID 248 (T): CB 68.582 68.582 68.665 -0.083 RESID 248 (T): H 7.352 7.352 8.170 -0.818 RESID 249 (V): N 123.167 123.167 121.958 1.209 RESID 249 (V): HA 3.266 3.266 3.462 -0.196 RESID 249 (V): C 176.866 176.866 177.503 -0.637 RESID 249 (V): CA 67.641 67.641 67.168 0.473 RESID 249 (V): CB 31.290 31.290 31.268 0.022 RESID 249 (V): H 7.469 7.469 8.442 -0.973 RESID 250 (R): N 118.374 118.374 118.944 -0.570 RESID 250 (R): HA 3.759 3.759 3.899 -0.140 RESID 250 (R): C 178.607 178.607 178.983 -0.376 RESID 250 (R): CA 61.175 61.175 59.886 1.289 RESID 250 (R): CB 30.753 30.753 29.942 0.811 RESID 250 (R): H 8.446 8.446 7.985 0.461 RESID 251 (T): N 114.355 114.355 116.422 -2.067 RESID 251 (T): HA 3.950 3.950 3.999 -0.049 RESID 251 (T): C 176.339 176.339 176.616 -0.277 RESID 251 (T): CA 66.234 66.234 67.019 -0.785 RESID 251 (T): CB 68.930 68.930 68.405 0.525 RESID 251 (T): H 8.340 8.340 8.439 -0.099 RESID 252 (T): N 119.251 119.251 119.228 0.023 RESID 252 (T): HA 3.940 3.940 4.022 -0.082 RESID 252 (T): C 175.333 175.333 176.386 -1.053 RESID 252 (T): CA 67.744 67.744 66.777 0.967 RESID 252 (T): CB 67.891 67.891 68.703 -0.812 RESID 252 (T): H 7.935 7.935 7.877 0.058 RESID 253 (I): N 121.428 121.428 122.082 -0.654 RESID 253 (I): HA 3.211 3.211 3.478 -0.267 RESID 253 (I): C 176.478 176.478 177.586 -1.108 RESID 253 (I): CA 66.695 66.695 65.223 1.472 RESID 253 (I): CB 37.696 37.696 37.571 0.125 RESID 253 (I): H 8.262 8.262 8.385 -0.123 RESID 254 (S): N 112.268 112.268 114.418 -2.150 RESID 254 (S): HA 4.004 4.004 4.235 -0.231 RESID 254 (S): C 176.881 176.881 175.863 1.018 RESID 254 (S): CA 62.729 62.729 61.314 1.415 RESID 254 (S): CB 62.224 62.224 62.987 -0.763 RESID 254 (S): H 7.541 7.541 7.770 -0.229 RESID 255 (Q): N 120.823 120.823 119.877 0.946 RESID 255 (Q): HA 4.032 4.032 4.329 -0.297 RESID 255 (Q): C 177.840 177.840 177.717 0.123 RESID 255 (Q): CA 58.907 58.907 58.020 0.887 RESID 255 (Q): CB 28.839 28.839 29.034 -0.195 RESID 255 (Q): H 8.006 8.006 7.395 0.611 RESID 256 (A): N 121.072 121.072 122.482 -1.410 RESID 256 (A): HA 3.977 3.977 3.937 0.040 RESID 256 (A): C 179.612 179.612 179.224 0.388 RESID 256 (A): CA 54.335 54.335 54.383 -0.048 RESID 256 (A): CB 18.375 18.375 18.187 0.188 RESID 256 (A): H 8.134 8.134 8.092 0.042 RESID 257 (L): N 113.604 113.604 115.254 -1.650 RESID 257 (L): HA 4.238 4.238 4.391 -0.153 RESID 257 (L): C 177.969 177.969 176.818 1.151 RESID 257 (L): CA 55.244 55.244 55.091 0.153 RESID 257 (L): CB 41.765 41.765 42.188 -0.423 RESID 257 (L): H 7.543 7.543 7.663 -0.120 RESID 258 (F): N 120.976 120.976 120.646 0.330 RESID 258 (F): HA 4.353 4.353 4.517 -0.164 RESID 258 (F): C 176.674 176.674 175.709 0.965 RESID 258 (F): CA 59.971 59.971 59.742 0.229 RESID 258 (F): CB 39.406 39.406 41.949 -2.543 RESID 258 (F): H 7.811 7.811 7.836 -0.025 RESID 259 (F): N 118.973 118.973 120.081 -1.108 RESID 259 (F): HA 4.447 4.447 4.469 -0.022 RESID 259 (F): C 175.922 175.922 175.193 0.729 RESID 259 (F): CA 58.741 58.741 58.619 0.122 RESID 259 (F): CB 39.051 39.051 36.790 2.261 RESID 259 (F): H 8.063 8.063 8.057 0.006 RESID 260 (Q): N 120.280 120.280 120.027 0.253 RESID 260 (Q): HA 4.200 4.200 4.550 -0.350 RESID 260 (Q): C 175.597 175.597 175.697 -0.100 RESID 260 (Q): CA 56.408 56.408 54.687 1.721 RESID 260 (Q): CB 29.460 29.460 31.789 -2.329 RESID 260 (Q): H 7.779 7.779 7.718 0.061 RESID 261 (N): N 118.743 118.743 120.765 -2.022 RESID 261 (N): HA 4.710 4.710 4.518 0.192 RESID 261 (N): C 174.821 174.821 174.743 0.078 RESID 261 (N): CA 53.285 53.285 55.081 -1.796 RESID 261 (N): CB 39.375 39.375 39.023 0.352 RESID 261 (N): H 8.145 8.145 9.007 -0.862 RESID 262 (S): N 117.080 117.080 111.535 5.545 RESID 262 (S): HA 4.700 4.700 4.816 -0.116 RESID 262 (S): CA 56.504 56.504 55.824 0.680 RESID 262 (S): CB 63.352 63.352 64.069 -0.717 RESID 262 (S): H 8.115 8.115 7.845 0.270 RESID 263 (P): HA 4.486 4.486 4.879 -0.393 RESID 263 (P): C 177.114 177.114 176.988 0.126 RESID 263 (P): CA 63.435 63.435 63.925 -0.490 RESID 263 (P): CB 32.326 32.326 32.094 0.232 RESID 264 (T): N 113.992 113.992 108.424 5.568 RESID 264 (T): HA 4.308 4.308 4.397 -0.089 RESID 264 (T): C 174.137 174.137 174.095 0.042 RESID 264 (T): CA 61.855 61.855 60.728 1.127 RESID 264 (T): CB 69.866 69.866 69.326 0.540 RESID 264 (T): H 8.133 8.133 7.795 0.338 RESID 265 (A): N 127.501 127.501 122.585 4.916 RESID 265 (A): HA 4.411 4.411 4.580 -0.169 RESID 265 (A): C 176.579 176.579 175.926 0.653 RESID 265 (A): CA 52.571 52.571 50.864 1.708 RESID 265 (A): CB 19.452 19.452 20.870 -1.418 RESID 265 (A): H 8.221 8.221 7.313 0.908 N HA C CA CB H RESID 140 (M): 3.387 0.391 0.413 0.823 2.750 0.152 RESID 141 (G): 4.681 ----- -0.087 -0.054 ----- 0.265 RESID 142 (S): -4.239 0.398 0.179 -0.249 1.067 -0.250 RESID 143 (T): 2.027 0.276 -2.890 -1.068 0.639 2.164 RESID 144 (N): -4.093 0.234 0.715 -1.294 -0.565 0.171 RESID 145 (V): 4.421 -0.243 0.759 1.068 -0.391 0.197 RESID 146 (L): 2.314 -0.079 -1.324 -0.096 0.475 -0.039 RESID 147 (I): -0.815 0.231 -0.380 0.211 1.861 -0.746 RESID 148 (I): -0.331 -0.041 0.087 -0.519 0.280 0.345 RESID 149 (E): -0.933 -0.479 -1.037 2.052 -2.301 -0.126 RESID 150 (D): -2.264 0.127 -1.102 -1.560 0.521 0.059 RESID 151 (E): 7.380 0.248 ----- 0.956 -0.909 2.384 RESID 152 (P): ----- 0.114 0.645 -0.050 0.805 ----- RESID 153 (L): -0.169 0.110 1.098 0.453 0.310 0.793 RESID 154 (I): -0.785 0.320 -0.256 -1.889 -0.701 -0.505 RESID 155 (S): -1.333 -0.329 0.011 0.668 -0.462 0.463 RESID 156 (M): -0.192 -0.451 -0.315 0.781 0.906 -0.053 RESID 157 (Q): -0.906 0.089 1.361 0.153 -0.058 -0.377 RESID 158 (L): -0.119 0.135 -0.773 -0.007 0.582 0.085 RESID 159 (E): 1.722 -0.212 -0.782 0.480 0.632 0.462 RESID 160 (D): -1.534 -0.062 0.735 0.218 -0.435 -0.078 RESID 161 (L): 1.259 0.016 1.824 0.581 0.682 0.204 RESID 162 (V): 1.766 -0.215 0.843 2.436 0.465 0.329 RESID 163 (R): -1.511 0.162 -12.511 0.125 0.075 0.236 RESID 164 (S): 1.249 0.064 -0.285 -0.023 -0.424 0.275 RESID 165 (L): 2.911 0.018 -0.649 -0.785 1.179 -0.075 RESID 166 (G): 0.381 ----- 0.167 -0.249 ----- -0.015 RESID 167 (H): 1.885 0.068 -0.012 0.044 -0.092 -0.799 RESID 168 (D): -1.281 0.072 -0.409 -0.485 -0.232 0.283 RESID 169 (I): -0.116 0.277 0.003 -1.618 0.073 0.380 RESID 170 (A): 2.037 -0.652 0.174 0.287 -0.819 0.269 RESID 171 (G): -0.702 ----- -0.895 -0.478 ----- -0.243 RESID 172 (T): -0.699 0.040 -0.154 -0.332 -0.430 -0.092 RESID 173 (A): -2.547 -0.172 -0.400 0.217 0.152 -0.028 RESID 174 (A): -2.894 -0.324 -1.308 -1.454 0.991 -0.765 RESID 175 (T): -4.214 -0.270 -1.064 -0.321 1.434 -0.072 RESID 176 (R): 3.210 -0.249 0.278 -0.862 1.231 0.542 RESID 177 (T): 0.608 -0.008 -0.220 -0.496 0.735 0.550 RESID 178 (Q): -1.548 -0.160 0.913 -0.103 0.254 -0.012 RESID 179 (A): 1.985 -0.144 -1.962 0.432 -0.282 0.250 RESID 180 (Q): -0.509 0.071 0.907 -0.415 -0.716 -0.329 RESID 181 (E): -1.118 0.026 0.150 -0.194 0.325 0.008 RESID 182 (A): -0.885 0.150 1.614 -0.144 -0.006 -0.225 RESID 183 (V): -2.641 -0.190 -1.117 -0.151 -0.028 -0.133 RESID 184 (A): -1.110 -0.030 0.415 -0.395 -0.299 -0.658 RESID 185 (K): -1.208 -0.024 -0.302 -0.007 0.279 -0.614 RESID 186 (E): -0.447 -0.157 -1.044 0.387 0.099 -0.324 RESID 187 (K): -0.826 -0.150 ----- 0.933 0.213 -0.146 RESID 188 (P): ----- -0.169 -1.549 -0.202 0.042 ----- RESID 189 (G): -1.570 ----- -0.381 -0.278 ----- -0.021 RESID 190 (L): -1.948 -0.492 -0.318 0.100 -1.186 -0.175 RESID 191 (V): 2.918 0.153 -0.370 -0.481 -0.348 -0.590 RESID 192 (L): 1.213 -0.295 0.548 0.588 -4.003 -0.377 RESID 193 (A): -1.254 -0.181 -0.252 0.725 -0.531 0.601 RESID 194 (D): 4.002 0.003 -3.340 -0.090 -0.217 0.400 RESID 195 (I): -2.659 -0.226 0.058 3.657 0.600 1.315 RESID 196 (Q): 0.636 -0.124 -0.561 1.046 -1.359 0.491 RESID 197 (L): 3.302 -0.009 2.308 2.095 -5.746 -0.336 RESID 198 (A): -4.754 0.063 -0.254 1.476 1.635 -1.298 RESID 199 (D): -3.465 0.140 0.088 -1.646 -0.922 0.183 RESID 200 (G): 0.631 ----- 0.275 -0.046 ----- -0.082 RESID 201 (S): 0.382 -0.114 -1.371 1.142 -0.719 -0.029 RESID 202 (S): -5.656 0.294 1.888 -4.005 0.917 0.375 RESID 203 (G): 4.201 ----- 0.541 -0.735 ----- 1.899 RESID 204 (I): -1.676 -0.155 0.726 0.740 0.574 0.001 RESID 205 (D): -1.284 -0.201 -0.924 -0.936 -0.434 -0.991 RESID 206 (A): -3.608 0.362 -0.207 -0.869 -0.010 0.328 RESID 207 (V): -1.615 0.024 -0.668 0.407 0.029 -0.160 RESID 208 (E): 2.380 0.009 1.196 0.628 -0.279 -0.258 RESID 209 (D): 0.205 -0.167 0.824 0.194 -0.401 0.515 RESID 210 (I): 0.937 -0.104 -0.112 1.182 0.535 -0.168 RESID 211 (L): 2.598 0.394 -4.137 0.044 -0.424 0.479 RESID 212 (G): -0.455 ----- -0.349 0.174 ----- 0.231 RESID 213 (Q): -0.629 -0.017 -0.757 0.316 1.043 0.262 RESID 214 (F): -0.205 -0.049 -1.801 -0.060 0.312 0.454 RESID 215 (D): -1.282 -0.094 0.847 0.994 1.424 -0.416 RESID 216 (V): 0.484 0.440 ----- -0.585 0.124 -0.652 RESID 217 (P): ----- -0.029 0.272 0.280 -0.609 ----- RESID 218 (V): -1.494 0.097 -0.844 -1.448 1.283 -0.307 RESID 219 (I): -0.174 -0.093 1.062 -0.827 0.593 -0.224 RESID 220 (F): -1.320 0.272 0.048 1.445 2.588 -1.147 RESID 221 (I): -1.436 -0.081 0.141 0.458 -0.934 0.059 RESID 222 (T): -3.954 0.502 -1.311 -1.104 -2.220 -0.725 RESID 223 (A): 6.025 0.077 -0.228 0.240 0.503 1.010 RESID 224 (Y): 1.658 0.382 ----- 0.746 1.035 2.330 RESID 225 (P): ----- -0.408 -0.127 -0.077 0.234 ----- RESID 226 (E): 4.644 0.040 0.876 0.658 -0.688 1.374 RESID 227 (R): 0.714 -0.051 -1.043 0.317 -0.160 0.374 RESID 228 (L): -1.677 -0.046 -0.843 -1.152 0.514 0.118 RESID 229 (L): 0.723 0.224 0.255 -0.237 1.472 -0.648 RESID 230 (T): -3.853 -0.101 -0.137 0.683 2.326 -0.649 RESID 231 (G): -3.061 ----- -0.242 -0.701 ----- 0.443 RESID 232 (D): -6.425 -0.042 -1.214 0.342 0.060 -0.231 RESID 233 (R): -2.359 0.083 ----- -0.853 1.450 0.195 RESID 234 (P): ----- -0.045 0.584 -0.142 0.048 ----- RESID 235 (E): 1.277 -0.220 ----- 1.475 -1.074 0.306 RESID 236 (P): ----- 0.253 -0.061 -0.545 -0.110 ----- RESID 237 (T): 2.565 -0.170 -0.188 0.888 0.491 -0.247 RESID 238 (Y): -1.462 0.191 0.324 -0.620 1.446 0.167 RESID 239 (L): 0.964 -0.414 -0.720 0.306 0.009 0.030 RESID 240 (V): 3.455 -0.220 -0.571 0.262 -1.674 0.362 RESID 241 (T): -0.451 -0.255 0.677 0.445 -0.893 -0.247 RESID 242 (K): -2.996 -0.253 ----- 0.031 1.872 -0.843 RESID 243 (P): ----- 0.157 0.348 -0.071 2.183 ----- RESID 244 (F): -0.327 0.351 -0.693 -1.658 1.812 0.658 RESID 245 (Q): -1.990 0.209 1.065 -1.277 0.428 0.281 RESID 246 (E): -0.286 -0.212 0.009 1.175 0.076 0.210 RESID 247 (S): -2.253 -0.264 -0.156 0.134 -1.241 0.384 RESID 248 (T): -1.175 0.037 0.816 -0.810 -0.083 -0.818 RESID 249 (V): 1.209 -0.196 -0.637 0.473 0.022 -0.973 RESID 250 (R): -0.570 -0.140 -0.376 1.289 0.811 0.461 RESID 251 (T): -2.067 -0.049 -0.277 -0.785 0.525 -0.099 RESID 252 (T): 0.023 -0.082 -1.053 0.967 -0.812 0.058 RESID 253 (I): -0.654 -0.267 -1.108 1.472 0.125 -0.123 RESID 254 (S): -2.150 -0.231 1.018 1.415 -0.763 -0.229 RESID 255 (Q): 0.946 -0.297 0.123 0.887 -0.195 0.611 RESID 256 (A): -1.410 0.040 0.388 -0.048 0.188 0.042 RESID 257 (L): -1.650 -0.153 1.151 0.153 -0.423 -0.120 RESID 258 (F): 0.330 -0.164 0.965 0.229 -2.543 -0.025 RESID 259 (F): -1.108 -0.022 0.729 0.122 2.261 0.006 RESID 260 (Q): 0.253 -0.350 -0.100 1.721 -2.329 0.061 RESID 261 (N): -2.022 0.192 0.078 -1.796 0.352 -0.862 RESID 262 (S): 5.545 -0.116 ----- 0.680 -0.717 0.270 RESID 263 (P): ----- -0.393 0.126 -0.490 0.232 ----- RESID 264 (T): 5.568 -0.089 0.042 1.127 0.540 0.338 RESID 265 (A): 4.916 -0.169 0.653 1.708 -1.418 0.908 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 118 Average Difference: 0.122 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 135 Average Difference: 0.002 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 119 Average Difference: 0.218 +/- 1.487 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 127 Average Difference: -0.095 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 119 Average Difference: -0.071 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 118 Average Difference: -0.074 +/- 0.616 ppm